####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_13-mer_pseudo_racem
_database_code_depnum_ccdc_archive 'CCDC 2209186'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.202217325 2023
loop_
_audit_author_name
_audit_author_address
'Barbara Wicher'
;Poznan Univeristy of Medical Sciences
Poland
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;
_audit_creation_date             2022-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C164 H152 N26 O27 Se), 18(C H Cl3)'
_chemical_formula_sum            'C346 H322 Cl54 N52 O54 Se2'
_chemical_formula_weight         8144.76
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 1 2 1'
_space_group_name_Hall           'P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'

_cell_length_a                   26.2355(5)
_cell_length_b                   20.3023(6)
_cell_length_c                   41.8226(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.254(2)
_cell_angle_gamma                90
_cell_volume                     22215.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20230
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      46.96
_cell_measurement_theta_min      1.69
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            76330
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        47.531
_diffrn_reflns_theta_max         47.531
_diffrn_reflns_theta_min         1.689
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.33333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.823
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                22119
_reflns_number_total             37171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 6824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.350(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2090
_refine_ls_number_reflns         37171
_refine_ls_number_restraints     3147
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.1790
_refine_ls_restrained_S_all      1.808
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4450
_refine_ls_wR_factor_ref         0.4794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C23D-C118
 2.5 with sigma of 0.02
 O1I_16-C1I_16
 O1I_17-C1I_17
 O1I_18-C1I_18
 O1I_19-C1I_19
 O1I_20-C1I_20
 O1I_21-C1I_21
 O1I_22-C1I_22
 O1I_23-C1I_23
 O1I_24-C1I_24
 O1I_25-C1I_25
 O1I_26-C1I_26
 O1I_27-C1I_27
 O1I_28-C1I_28
 O1I_29-C1I_29
 1.37 with sigma of 0.001
 C1I_16-C2I_16
 C1I_17-C2I_17
 C1I_18-C2I_18
 C1I_19-C2I_19
 C1I_20-C2I_20
 C1I_21-C2I_21
 C1I_22-C2I_22
 C1I_23-C2I_23
 C1I_24-C2I_24
 C1I_26-C2I_26
 C1I_27-C2I_27
 C1I_28-C2I_28
 C1I_29-C2I_29
 1.45 with sigma of 0.001
 C14D-C32C
 1.5 with sigma of 0.002
 C2I_16-C3I_16 = C2I_16-C4I_16
 C2I_17-C3I_17 = C2I_17-C4I_17
 C2I_18-C3I_18 = C2I_18-C4I_18
 C2I_19-C3I_19 = C2I_19-C4I_19
 C2I_20-C3I_20 = C2I_20-C4I_20
 C2I_21-C3I_21 = C2I_21-?
 C2I_22-C3I_22 = C2I_22-C4I_22
 C2I_23-C3I_23 = C2I_23-C4I_23
 C2I_24-C3I_24 = C2I_24-C4I_24
 C2I_26-C3I_26 = C2I_26-?
 C2I_27-C3I_27 = C2I_27-C4I_27
 C2I_28-C3I_28 = C2I_28-?
 C2I_29-C3I_29 = C2I_29-C4I_29
 1.51 with sigma of 0.001
 O1I_25-C79A
 2.5 with sigma of 0.02
 C6D-C5D
 1.55 with sigma of 0.002
 O1I_25-C81A
 2.5 with sigma of 0.02
 C7D-C4D
 1.51 with sigma of 0.002
 C80A-C1I_25
 2.5 with sigma of 0.02
 O2D-C7D
 1.37 with sigma of 0.002
 C3D-C2D = C4D-C3D
 1.55 with sigma of 0.002
 O1I_27-C55A
 2.5 with sigma of 0.02
 C2D-C1D
 1.51 with sigma of 0.002
 C6D-C2D = C5D-C4D
 1.53 with sigma of 0.002
 O1I_27-C57A
 2.5 with sigma of 0.02
 O2D-C2D
 1.47 with sigma of 0.002
 O1I_27-C56A
 1.35 with sigma of 0.002
 O3B-C4B
 2.5 with sigma of 0.02
 C11B-C8A
 1.5 with sigma of 0.002
 C3I_23-O1I_23
 2.55 with sigma of 0.02
 N2B-C10A
 1.45 with sigma of 0.002
 N13C-C23D
 2.5 with sigma of 0.02
 N5B-C14B
 1.35 with sigma of 0.002
 C42C-C15D
 2.5 with sigma of 0.02
 N2B-C11B
 1.35 with sigma of 0.002
 C15D-C40C
 1.5 with sigma of 0.002
 C32A-C14B
 1.5 with sigma of 0.002
 N6D-C15D
 1.35 with sigma of 0.002
 N5B-C33A
 1.45 with sigma of 0.002
 N6D-C42C
 1.45 with sigma of 0.002
 C1CL_1-Cl1_1 = C1CL_1-Cl2_1 = C1CL_1-Cl3_1
 C1CL_2-Cl1_2 = C1CL_2-Cl2_2 = C1CL_2-Cl3_2
 C1CL_3-Cl1_3 = C1CL_3-Cl2_3 = C1CL_3-Cl3_3
 C1CL_4-Cl1_4 = C1CL_4-Cl2_4 = C1CL_4-Cl3_4
 C1CL_5-Cl1_5 = C1CL_5-Cl2_5 = C1CL_5-Cl3_5
 C1CL_6-Cl1_6 = C1CL_6-Cl2_6 = C1CL_6-Cl3_6
 C1CL_7-Cl1_7 = C1CL_7-Cl2_7 = C1CL_7-Cl3_7
 C1CL_8-Cl1_8 = C1CL_8-Cl2_8 = C1CL_8-Cl3_8
 C1CL_9-Cl1_9 = C1CL_9-Cl2_9 = C1CL_9-Cl3_9
 C1CL_10-Cl1_10 = C1CL_10-Cl2_10 = C1CL_10-Cl3_10
 C1CL_11-Cl1_11 = C1CL_11-Cl2_11 = C1CL_11-Cl3_11
 C1CL_12-Cl1_12 = C1CL_12-Cl2_12 = C1CL_12-Cl3_12
 C1CL_13-Cl1_13 = C1CL_13-Cl2_13 = C1CL_13-Cl3_13
 C1CL_14-Cl1_14 = C1CL_14-Cl2_14 = C1CL_14-Cl3_14
 C1CL_15-Cl1_15 = C1CL_15-Cl2_15 = C1CL_15-Cl3_15
 C1CL_30-Cl1_30 = C1CL_30-Cl2_30 = C1CL_30-Cl3_30
 C1CL_31-Cl1_31 = C1CL_31-Cl2_31 = C1CL_31-Cl3_31
 C1CL_32-Cl1_32 = C1CL_32-Cl2_32 = C1CL_32-Cl3_32
 1.755 with sigma of 0.001
 Cl1_1-Cl2_1 = Cl2_1-Cl3_1 = Cl3_1-Cl1_1
 Cl1_2-Cl2_2 = Cl2_2-Cl3_2 = Cl3_2-Cl1_2
 Cl1_3-Cl2_3 = Cl2_3-Cl3_3 = Cl3_3-Cl1_3
 Cl1_4-Cl2_4 = Cl2_4-Cl3_4 = Cl3_4-Cl1_4
 Cl1_5-Cl2_5 = Cl2_5-Cl3_5 = Cl3_5-Cl1_5
 Cl1_6-Cl2_6 = Cl2_6-Cl3_6 = Cl3_6-Cl1_6
 Cl1_7-Cl2_7 = Cl2_7-Cl3_7 = Cl3_7-Cl1_7
 Cl1_8-Cl2_8 = Cl2_8-Cl3_8 = Cl3_8-Cl1_8
 Cl1_9-Cl2_9 = Cl2_9-Cl3_9 = Cl3_9-Cl1_9
 Cl1_10-Cl2_10 = Cl2_10-Cl3_10 = Cl3_10-Cl1_10
 Cl1_11-Cl2_11 = Cl2_11-Cl3_11 = Cl3_11-Cl1_11
 Cl1_12-Cl2_12 = Cl2_12-Cl3_12 = Cl3_12-Cl1_12
 Cl1_13-Cl2_13 = Cl2_13-Cl3_13 = Cl3_13-Cl1_13
 Cl1_14-Cl2_14 = Cl2_14-Cl3_14 = Cl3_14-Cl1_14
 Cl1_15-Cl2_15 = Cl2_15-Cl3_15 = Cl3_15-Cl1_15
 Cl1_30-Cl2_30 = Cl2_30-Cl3_30 = Cl3_30-Cl1_30
 Cl1_31-Cl2_31 = Cl2_31-Cl3_31 = Cl3_31-Cl1_31
 Cl1_32-Cl2_32 = Cl2_32-Cl3_32 = Cl3_32-Cl1_32
 2.885 with sigma of 0.001
 N11B-C84A
 1.45 with sigma of 0.002
 N8D-C17D
 1.35 with sigma of 0.002
 N10B-C75A
 1.45 with sigma of 0.002
 C100-C22B
 1.5 with sigma of 0.002
 N3D-C19C
 1.45 with sigma of 0.002
 N13B-C102
 1.45 with sigma of 0.002
 C58C-C17D
 1.5 with sigma of 0.002
 N13D-C22D
 1.35 with sigma of 0.002
 N5D-C14D
 1.35 with sigma of 0.002
 N11D-C20D
 1.35 with sigma of 0.002
 C8C-C11D
 1.5 with sigma of 0.002
 N10D-C19D
 1.35 with sigma of 0.002
 N11B-C20B
 1.35 with sigma of 0.002
 C198-N9D
 1.35 with sigma of 0.002
 C20B-C82A
 1.5 with sigma of 0.002
 N13B-C22B
 1.35 with sigma of 0.002
 C12B-C17A
 1.5 with sigma of 0.002
 N3B-C12B
 1.35 with sigma of 0.002
 N12D-C21D
 1.45 with sigma of 0.002
 N3B-C19A
 1.45 with sigma of 0.002
 C81C-C20D
 1.5 with sigma of 0.002
 C11B-C10A
 2.5 with sigma of 0.02
 C18D-C67C
 1.5 with sigma of 0.002
 C26A-C13B
 1.5 with sigma of 0.002
 N9D-C18D
 1.48 with sigma of 0.002
 C58A-C17B
 1.5 with sigma of 0.002
 N8D-C60C
 1.45 with sigma of 0.002
 N8B-C60A
 1.35 with sigma of 0.002
 N9B-C18B
 1.48 with sigma of 0.002
 N5D-C33C
 1.45 with sigma of 0.002
 C67A-C18B
 1.5 with sigma of 0.002
 N2D-C11D
 1.35 with sigma of 0.002
 N10B-C19B
 1.35 with sigma of 0.002
 N11D-C83C = N11D-C20D
 1.25 with sigma of 0.002
 N1B-C1B
 1.35 with sigma of 0.002
 O1B-C1B
 1.25 with sigma of 0.002
 O17D-C24D
 1.48 with sigma of 0.002
 O17B-C24B
 1.48 with sigma of 0.002
 N1D-C2D
 2.5 with sigma of 0.02
 O1D-C1D
 1.25 with sigma of 0.002
 C7D-O2D
 1.48 with sigma of 0.002
 C4D-C7D
 1.48 with sigma of 0.002
 C5D-C4D
 1.48 with sigma of 0.002
 O3D-C7D
 1.25 with sigma of 0.002
 C7D-C2D
 2.5 with sigma of 0.02
 O16B-C23B
 1.4 with sigma of 0.02
 C3D-C2D = C3D-C4D
 1.55 with sigma of 0.002
 C6D-C2D
 1.55 with sigma of 0.002
 C6D-C3D
 2.55 with sigma of 0.02
 C2D-C5D
 2.55 with sigma of 0.02
 C4D-C6D
 2.55 with sigma of 0.02
 C3D-C7D
 2.55 with sigma of 0.02
 N1D-C9C
 2.5 with sigma of 0.02
 C2C-N1D
 2.5 with sigma of 0.02
 C7D-C5D
 2.5 with sigma of 0.02
 O1D-C2D
 2.4 with sigma of 0.02
 N1D-O1D
 2.4 with sigma of 0.02
 C6D-C1D
 2.5 with sigma of 0.02
 O1I_23-C2I_23
 2.5 with sigma of 0.02
 N1D-C1C
 1.4 with sigma of 0.002
 N1B-C1A
 1.4 with sigma of 0.002
 N1D-C1D
 1.35 with sigma of 0.002
 O1I_28-C2I_28
 2.5 with sigma of 0.02
 C1I_29-O1I_29
 2.5 with sigma of 0.02
 O3D-C4D
 2.5 with sigma of 0.02
 O3D-O2D
 2.24 with sigma of 0.02
 O2B-C5B
 1.37 with sigma of 0.02
 C7B-C4B = C6B-C2B
 1.53 with sigma of 0.02
 C3B-C2B = C4B-C3B = C7B-C6B
 1.55 with sigma of 0.02
 C5B-C4B
 1.51 with sigma of 0.02
 O2B-C2B
 1.47 with sigma of 0.02
 C1I_27-C3I_27
 2.5 with sigma of 0.02
 C4I_27-C3I_27
 2.5 with sigma of 0.02
 C3I_21-C2I_21
 1.51 with sigma of 0.002
 C3I_28-C1I_28
 2.5 with sigma of 0.02
 C90C-C21D
 1.48 with sigma of 0.002
 N4D-C199
 1.4 with sigma of 0.02
 C49C-C16D
 1.48 with sigma of 0.002
 C3I_28-C2I_28
 1.51 with sigma of 0.002
 N9D-C198
 1.4 with sigma of 0.02
 C73C-C19D
 1.48 with sigma of 0.002
 C1D-C1C
 2.5 with sigma of 0.02
 N8B-C17B
 1.35 with sigma of 0.002
 C58A-N8B
 2.5 with sigma of 0.02
 O6D-C13D
 1.25 with sigma of 0.002
 O9B-C16B
 1.25 with sigma of 0.002
 O9D-C16D
 1.25 with sigma of 0.002
 O11D-C18D
 1.25 with sigma of 0.002
 O13B-C20B
 1.25 with sigma of 0.002
 O11B-C18B
 1.25 with sigma of 0.002
 O13D-C20D
 1.25 with sigma of 0.002
 O14B-C21B
 1.25 with sigma of 0.002
 O5B-C12B
 1.25 with sigma of 0.002
 O6B-C13B
 1.25 with sigma of 0.002
 O4D-C11D
 1.25 with sigma of 0.002
 O8B-C15B
 1.25 with sigma of 0.002
 C9B-C3B
 1.51 with sigma of 0.002
3. Restrained planarity
 C40C, C15D, O8D, N6D, C42C
 with sigma of 0.001
 C1C, N1D, C1D, O1D, C2D
 with sigma of 0.001
 C2D, O2D, C7D, O3D, C4D
 with sigma of 0.001
 N1D, C1C, C2C, C9C
 with sigma of 0.001
 N1D, C1D, O1D, C2D
 with sigma of 0.001
 C100, C22B, O15B, N13B, C102
 with sigma of 0.001
4. Rigid bond restraints
 C98C, C92C, C94C, N12C, C96C, C111, C93C, C97C, C95C, C99C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C116, C112, C114, N13C, C118, C119, C113, C117, C115, C120
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C64C, C60C, C62C, C66C, N8C, C67C, C61C, C68C, C63C, C65C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37C, C33C, C35C, C39C, N5C, C40C, C34C, C41C, C36C, C38C, O16D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13A, C14A, C18A, C10A, C11A, C12A, N2A, C17A, C16A, C15A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uiso(C3I_21) = Uiso(C2I_21) = Uiso(C1I_21) = Uiso(O1I_21)
Uanis(C30C) = Uanis(C32C) = Uanis(N4C) = Uanis(C29C) = Uanis(C31C) = Uanis(C28C)
Uiso(O1I_23) = Uiso(C4I_23) = Uiso(C3I_23)
Uanis(C80A) = Uanis(C75A) = Uanis(C77A) = Uanis(C82A) = Uanis(C83A) =
Uanis(N10A) = Uanis(C76A) = Uanis(C79A) = Uanis(C78A) = Uanis(C81A)
Uanis(C62A) = Uanis(C66A) = Uanis(N8A) = Uanis(C64A) = Uanis(C60A) =
Uanis(C68A) = Uanis(C67A) = Uanis(C61A) = Uanis(C65A) = Uanis(C63A)
Uanis(C9A) = Uanis(C1A) = Uanis(C3A) = Uanis(C6A) = Uanis(C8A) = Uanis(C7A) =
Uanis(C2A) = Uanis(N1A) = Uanis(C4A) = Uanis(C5A)
Uanis(C105) = Uanis(C108) = Uanis(N13A) = Uanis(C103) = Uanis(C110) =
Uanis(C102) = Uanis(C109) = Uanis(C106) = Uanis(C107) = Uanis(C104)
Uanis(C20C) = Uanis(C26C) = Uanis(C24C) = Uanis(C27C) = Uanis(C22C) =
Uanis(C23C) = Uanis(C25C) = Uanis(C21C) = Uanis(N3C) = Uanis(C19C)
Uanis(C37C) = Uanis(C33C) = Uanis(C35C) = Uanis(C39C) = Uanis(N5C) =
Uanis(C40C) = Uanis(C34C) = Uanis(C41C) = Uanis(C36C) = Uanis(C38C)
Uanis(C62C) = Uanis(C66C) = Uanis(N8C) = Uanis(C64C) = Uanis(C60C) =
Uanis(C68C) = Uanis(C67C) = Uanis(C61C) = Uanis(C65C) = Uanis(C63C)
Uanis(C98C) = Uanis(C92C) = Uanis(C94C) = Uanis(N12C) = Uanis(C96C) =
Uanis(C111) = Uanis(C93C) = Uanis(C97C) = Uanis(C95C) = Uanis(C99C)
Uanis(C198) = Uanis(N9D) = Uanis(C18D) = Uanis(O11D)
Uanis(O6D) = Uanis(C13D) = Uanis(N4D) = Uanis(C199)
Uanis(C91C) = Uanis(C84C) = Uanis(C86C) = Uanis(C88C) = Uanis(C90C) =
Uanis(C89C) = Uanis(C83C) = Uanis(N11C) = Uanis(C85C) = Uanis(C87C)
Uanis(C56A) = Uanis(C51A) = Uanis(C53A) = Uanis(C58A) = Uanis(C59A) =
Uanis(N7A) = Uanis(C52A) = Uanis(C55A) = Uanis(C54A) = Uanis(C57A)
Uanis(C44C) = Uanis(C43C) = Uanis(C13A) = Uanis(C12A) = Uanis(C11A) =
Uanis(C10A) = Uanis(C18A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) =
Uanis(C17A) = Uanis(N2A)
Uiso(C6D) = Uiso(C5D) = Uiso(C4D) = Uiso(C3D) = Uiso(C2D) = Uiso(O2D) =
Uiso(C7D) = Uiso(O3D)
Uiso(C1I_26) = Uiso(C2I_26) = Uiso(C3I_26) = Uiso(O1I_26)
Uiso(O1I_23) = Uiso(C1I_23) = Uiso(C2I_23) = Uiso(C3I_23) = Uiso(C4I_23)
Uiso(O1I_27) = Uiso(C1I_27) = Uiso(C2I_27) = Uiso(C3I_27) = Uiso(C4I_27)
Uanis(C3C) = Uanis(C2C) = Uanis(C1C) = Uanis(C9C) = Uanis(N1C) = Uanis(C8C) =
Uanis(C7C) = Uanis(C6C) = Uanis(C5C) = Uanis(C4C)
Uanis(C17B) = Uanis(N8B) = Uanis(C60A) = Uanis(O10B)
Uiso(Cl3_30) = Uiso(C1CL_30) = Uiso(Cl2_30) = Uiso(Cl1_30)
Uanis(C77C) = Uanis(C76C) = Uanis(C75C) = Uanis(C74C) = Uanis(C82C) =
Uanis(C78C) = Uanis(C79C) = Uanis(C80C) = Uanis(C81C) = Uanis(N10C)
Uanis(C55C) = Uanis(C54C) = Uanis(C53C) = Uanis(C52C) = Uanis(C51C) =
Uanis(C59C) = Uanis(N7C) = Uanis(C58C) = Uanis(C57C) = Uanis(C56C)
Uanis(C13C) = Uanis(C12C) = Uanis(C10C) = Uanis(C11C) = Uanis(C18C) =
Uanis(C14C) = Uanis(C15C) = Uanis(C16C) = Uanis(C17C) = Uanis(N2C)
Uiso(O1I_19) = Uiso(C1I_19) = Uiso(C2I_19) = Uiso(C3I_19) = Uiso(C4I_19)
Uiso(O1I_28) = Uiso(C1I_28) = Uiso(C3I_28) = Uiso(C2I_28)
Uiso(Cl3_11) = Uiso(C1CL_11) = Uiso(Cl2_11) = Uiso(Cl1_11)
Uanis(C24B) = Uanis(O17B) = Uanis(C23B) = Uanis(O16B)
Uiso(Cl2_7) = Uiso(C1CL_7) = Uiso(Cl3_7) = Uiso(Cl1_7)
6. Rigid body (RIGU) restrains
 C9A, C1A, C3A, C6A, C8A, C7A, C2A, N1A, C4A, C5A, O4B, C11B, N2B, C53A, N5B,
 C14B, C33A, O7B, C32A, C41A, C34A, N4A, C31A, C37A, N5A, C35A, C28A, C30A,
 C38A, C36A, C40A, C29A, C201, C39A, C15B, N4B, N6B, O8B, C13B, C42A, O6B, C26A,
  C50A, C43A, N3A, C25A, N6A, C46A, C44A, C27A, C24A, C49A, C47A, C45A, C23A,
 C19A, C16B, C48A, C22A, C20A, N3B, N7B, O9B, C21A, C12B, C51A, O5B, C17A, C59A,
  C52A, N2A, C16A, N7A, C55A, C18A, C15A, C58A, C56A, C54A, C14A, C10A, Se1A,
 C57A, C17B, C13A, C11A, N8B, O10B, C12A, C60A, C68A, C61A, N8A, C64A, C62A,
 C67A, C65A, C63A, O1A, C66A, C18B, N9B, O11B, C200, C69A, C70A, N9A, C71A,
 C73A, C72A, C19B, N10B, O12B, C75A, C83A, C76A, N10A, C79A, C77A, C82A, C80A,
 C78A, C81A, C20B, O13B, N11B, C84A, C92A, C85A, N11A, C88A, C86A, C91A, C89A,
 C87A, C90A, C21B, O14B, N12B, C93A, C101, C94A, N12A, C97A, C95A, C100, C98A,
 C96A, C99A, C22B, O15B, N13B, C102, C110, C103, N13A, C106, C104, C109, C107,
 C105, C108, C23B, O16B, O17B, C24B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C54C, N9D, C18D, C198, O11D, C67C, C69C, N8C, C66C, C70C, N9C, C68C, C65C,
 C71C, C73C, C64C, C60C, C72C, C19D, C63C, C61C, N8D, O12D, N10D, C62C, C17D,
 C74C, C58C, O10D, C82C, C75C, N7C, C57C, N10C, C78C, C76C, C59C, C56C, C81C,
 C79C, C77C, C55C, C51C, C80C, C20D, C52C, N7D, O13D, N11D, C53C, C16D, C83C,
 C49C, O9D, C91C, C84C, N6C, C48C, N11C, C87C, C85C, C50C, C47C, C90C, C88C,
 C86C, C46C, C42C, C89C, C21D, C45C, C43C, N6D, O14D, N12D, C44C, C15D, C92C,
 C40C, O8D, C111, C93C, N5C, C39C, N12C, C96C, C94C, C41C, C38C, C99C, C97C,
 C95C, C37C, C33C, C22D, C98C, C36C, C34C, N5D, N13D, O15D, C35C, C14D, C112,
 C32C, O7D, C120, C113, C31C, N4C, N13C, C116, C114, C30C, C28C, C119, C117,
 C115, C29C, C199, C118, N4D, C13D, C26C, O6D, N3C, C25C, C27C, C24C, C23C,
 C19C, C22C, C20C, N3D, C21C, C12D, O5D, C17C, N2C, C16C, C18C, C15C, C14C,
 C10C, Se1C, C13C, C11C, N2D, C12C, C11D, O4D, C8C, N1C, C7C, C9C, C6C, C5C,
 C1C, C4C, C2C, C3C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Secondary CH2 refined with riding coordinates:
 C199(H19A,H19B), C198(H19C,H19D), C200(H20B,H20D), C201(H20E,H20F)
7.b Aromatic/amide H refined with riding coordinates:
 N5B(H5B), N9D(H9D), N10B(H10B), N4B(H4B), N6B(H6B), C99A(H99A), C94A(H94A),
 C95A(H95A), C96A(H96A), C39C(H39C), C34C(H34C), C35C(H35C), C36C(H36C),
 C48C(H48C), C43C(H43C), C44C(H44C), C45C(H45C), C25A(H25A), C20A(H20A),
 C21A(H21A), C22A(H22A), C16C(H16C), C11C(H11C), C12C(H12C), C13C(H13C),
 C89C(H89C), C84C(H84C), C85C(H85C), C86C(H86C), C90A(H90A), C85A(H85A),
 C86A(H86A), C87A(H87A), N11D(H11D), N8B(H8B), N12D(H12D), C48A(H48A),
 C43A(H43A), C44A(H44A), C45A(H45A), C57C(H57C), C52C(H52C), C53C(H53C),
 C54C(H54C), C108(H108), C103(H103), C104(H104), C105(H105), C76A(H76A),
 C77A(H77A), C78A(H78A), C80C(H80C), C75C(H75C), C76C(H76C), C77C(H77C),
 C25C(H25C), C20C(H20C), C21C(H21C), C22C(H22C), N11B(H11B), N13D(H13D),
 N3D(H3D), N13B(H13B), C52A(H52A), C53A(H53A), C54A(H54A), C72A(H72A),
 C71A(H71A), C70A(H70A), C7C(H7C), C2C(H2C), C3C(H3CA), C4C(H4C), C66A(H66A),
 C61A(H61A), C62A(H62A), C63A(H63A), C7A(H7A), C2A(H2AA), C3A(H3AA), C4A(H4A),
 N12B(H12B), C66C(H66C), C61C(H61C), C62C(H62C), C63C(H63C), N7B(H7B),
 C16A(H16A), C11A(H11A), C12A(H12A), C13A(H13A), N4D(H4D), N2D(H2D), N7D(H7D),
 N10D(H10D), C39A(H39A), C34A(H34A), C35A(H35A), C36A(H36A), N2B(H2B), N6D(H6D),
  C118(H118), C113(H113), C114(H114), C115(H115), N8D(H8D), N3B(H3B),
 C72C(H72C), C71C(H71C), C70C(H70C), N9B(H9B), C31C(H31C), C30C(H30C),
 C29C(H29C), C30A(H30A), C29A(H29A), C31A(H31A), N5D(H5D), C98C(H98C),
 C94C(H94C), C95C(H95C)
7.c Fitted hexagon refined as free rotating group:
 C73A(C72A,C71A,C70A,C69A,N9A), C73C(C72C,C71C,C70C,C69C,N9C), C32C(C31C,C30C,
 C29C,C28C,N4C), C30A(C29A,C28A,N4A,C32A,C31A)
7.d Tetrahedral OH refined with riding coordinates:
 O3A(H3A), O2A(H2A), O3C(H3C), O2C(H2CA), O1A(H1A), O1C(H1C)
7.e Naphthalene refined as free rotating group:
 N12A(C100,C99A,C98A,C97A,C101,C93A,C94A,C95A,C96A), N5C(C40C,C39C,C38C,C37C,
 C41C,C33C,C34C,C35C,C36C), N6C(C49C,C48C,C47C,C46C,C50C,C42C,C43C,C44C,C45C),
 N3A(C26A,C25A,C24A,C23A,C27A,C19A,C20A,C21A,C22A), N2C(C17C,C16C,C15C,C14C,
 C18C,C10C,C11C,C12C,C13C), N11C(C90C,C89C,C88C,C87C,C91C,C83C,C84C,C85C,C86C),
 N11A(C91A,C90A,C89A,C88A,C92A,C84A,C85A,C86A,C87A), N6A(C49A,C48A,C47A,C46A,
 C50A,C42A,C43A,C44A,C45A), N7C(C58C,C57C,C56C,C55C,C59C,C51C,C52C,C53C,C54C),
 N13A(C109,C108,C107,C106,C110,C102,C103,C104,C105), N10A(C82A,C81A,C80A,C79A,
 C83A,C75A,C76A,C77A,C78A), N10C(C81C,C80C,C79C,C78C,C82C,C74C,C75C,C76C,C77C),
 N3C(C26C,C25C,C24C,C23C,C27C,C19C,C20C,C21C,C22C), N7A(C58A,C57A,C56A,C55A,
 C59A,C51A,C52A,C53A,C54A), N1C(C8C,C7C,C6C,C5C,C9C,C1C,C2C,C3C,C4C), N8A(C67A,
 C66A,C65A,C64A,C68A,C60A,C61A,C62A,C63A), N1A(C8A,C7A,C6A,C5A,C9A,C1A,C2A,C3A,
 C4A), N8C(C67C,C66C,C65C,C64C,C68C,C60C,C61C,C62C,C63C), N2A(C17A,C16A,C15A,
 C14A,C18A,C10A,C11A,C12A,C13A), N5A(C40A,C39A,C38A,C37A,C41A,C33A,C34A,C35A,
 C36A), N13C(C119,C118,C117,C116,C120,C112,C113,C114,C115), N12C(C99C,C98C,C97C,
 C96C,C111,C92C,C93C,C94C,C95C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5B N 0.8283(5) 0.4337(7) 0.2615(3) 0.108(4) Uani 1 1 d D . . . .
H5B H 0.801223 0.419185 0.270496 0.129 Uiso 1 1 calc R U . . .
O5B O 0.9198(6) 0.2202(9) 0.3155(4) 0.160(6) Uani 1 1 d D . . . .
C13B C 0.6822(5) 0.3688(6) 0.3498(5) 0.125(6) Uani 1 1 d D . . . .
N9D N 0.3974(6) 0.5416(9) 0.3181(4) 0.130(3) Uani 1 1 d D . . . .
H9D H 0.366438 0.551092 0.323449 0.157 Uiso 1 1 calc R U . . .
N10B N 0.7173(7) 0.4814(10) 0.1075(4) 0.140(6) Uani 1 1 d D . . . .
H10B H 0.692099 0.462897 0.116952 0.168 Uiso 1 1 calc R U . . .
O3A O 0.4085(7) 0.5001(10) 0.1366(4) 0.161(6) Uiso 1 1 d . . . . .
H3A H 0.402496 0.540222 0.139398 0.241 Uiso 1 1 calc R U . . .
N4B N 0.7117(5) 0.4141(9) 0.3373(4) 0.109(5) Uani 1 1 d . . . . .
H4B H 0.741003 0.402144 0.330096 0.131 Uiso 1 1 calc R U . . .
C14B C 0.8394(5) 0.4983(7) 0.2649(4) 0.105(5) Uani 1 1 d D . . . .
O17D O 0.5201(6) 0.5192(8) 0.4631(4) 0.138(5) Uiso 1 1 d D . . . .
N6B N 0.6927(6) 0.2892(10) 0.2645(4) 0.108(5) Uani 1 1 d . . . . .
H6B H 0.709472 0.324762 0.259456 0.129 Uiso 1 1 calc R U . . .
N12A N 0.6509(4) 0.4656(6) 0.0326(2) 0.129(5) Uani 1 1 d G . . . .
C100 C 0.6804(5) 0.4225(6) 0.0159(2) 0.147(7) Uani 1 1 d DG . . . .
C99A C 0.7230(5) 0.4457(7) 0.0015(2) 0.164(9) Uani 1 1 d G . . . .
H99A H 0.743167 0.416238 -0.009896 0.196 Uiso 1 1 calc R U . . .
C98A C 0.7362(4) 0.5119(7) 0.0039(3) 0.156(8) Uani 1 1 d G . . . .
C97A C 0.7067(4) 0.5550(6) 0.0207(2) 0.160(9) Uani 1 1 d G . . . .
C101 C 0.6641(3) 0.5318(6) 0.03502(16) 0.131(6) Uani 1 1 d G . . . .
C93A C 0.6347(4) 0.5749(7) 0.0518(2) 0.141(7) Uani 1 1 d G . . . .
C94A C 0.6478(6) 0.6411(7) 0.0541(3) 0.157(8) Uani 1 1 d G . . . .
H94A H 0.627691 0.670513 0.065591 0.189 Uiso 1 1 calc R U . . .
C95A C 0.6905(6) 0.6642(6) 0.0398(3) 0.170(9) Uani 1 1 d G . . . .
H95A H 0.699459 0.709511 0.041427 0.204 Uiso 1 1 calc R U . . .
C96A C 0.7199(5) 0.6212(6) 0.0231(3) 0.179(10) Uani 1 1 d G . . . .
H96A H 0.749053 0.637020 0.013247 0.215 Uiso 1 1 calc R U . . .
N5C N 0.2066(3) 0.6875(8) 0.2427(2) 0.161(3) Uani 1 1 d G U . . .
C40C C 0.2258(3) 0.7512(9) 0.2414(2) 0.161(3) Uani 1 1 d DG U . . .
C39C C 0.1973(5) 0.8039(7) 0.2517(3) 0.161(3) Uani 1 1 d G U . . .
H39C H 0.210407 0.847418 0.250848 0.193 Uiso 1 1 calc R U . . .
C38C C 0.1498(5) 0.7928(6) 0.2633(3) 0.161(3) Uani 1 1 d G U . . .
C37C C 0.1306(3) 0.7291(6) 0.2646(2) 0.161(3) Uani 1 1 d G U . . .
C41C C 0.1591(3) 0.6764(6) 0.25431(17) 0.161(3) Uani 1 1 d G U . . .
C33C C 0.1399(5) 0.6127(6) 0.2556(3) 0.161(3) Uani 1 1 d DG U . . .
C34C C 0.0924(5) 0.6017(7) 0.2672(3) 0.161(3) Uani 1 1 d G U . . .
H34C H 0.079308 0.558117 0.268078 0.193 Uiso 1 1 calc R U . . .
C35C C 0.0640(4) 0.6543(9) 0.2775(3) 0.161(3) Uani 1 1 d G U . . .
H35C H 0.031462 0.646744 0.285438 0.193 Uiso 1 1 calc R U . . .
C36C C 0.0831(3) 0.7180(8) 0.2762(3) 0.161(3) Uani 1 1 d G U . . .
H36C H 0.063668 0.754004 0.283268 0.193 Uiso 1 1 calc R U . . .
O6B O 0.6403(5) 0.3754(9) 0.3619(3) 0.133(5) Uani 1 1 d D . . . .
C199 C 0.3027(10) 0.5293(14) 0.1673(6) 0.149(4) Uani 1 1 d D . . . .
H19A H 0.334242 0.529278 0.181881 0.179 Uiso 1 1 calc R U . . .
H19B H 0.312600 0.513022 0.146380 0.179 Uiso 1 1 calc R U . . .
O12B O 0.7596(7) 0.5824(12) 0.0993(5) 0.183(8) Uani 1 1 d . . . . .
O13B O 0.6021(9) 0.2260(9) 0.1151(5) 0.225(10) Uani 1 1 d D . . . .
N6C N 0.3453(4) 0.5762(7) 0.2400(2) 0.135(6) Uani 1 1 d G . . . .
C49C C 0.3633(5) 0.5119(6) 0.2427(2) 0.146(7) Uani 1 1 d DG . . . .
C48C C 0.4111(5) 0.4962(6) 0.2326(2) 0.140(7) Uani 1 1 d G . . . .
H48C H 0.423391 0.452190 0.234450 0.168 Uiso 1 1 calc R U . . .
C47C C 0.4411(4) 0.5448(6) 0.2200(2) 0.142(7) Uani 1 1 d G . . . .
C46C C 0.4231(3) 0.6091(6) 0.21734(17) 0.111(5) Uani 1 1 d G . . . .
C50C C 0.3753(3) 0.6248(6) 0.22735(16) 0.144(7) Uani 1 1 d G . . . .
C42C C 0.3573(3) 0.6892(6) 0.2247(2) 0.128(6) Uani 1 1 d DG . . . .
C43C C 0.3873(4) 0.7378(6) 0.2121(3) 0.138(3) Uani 1 1 d G . . . .
H43C H 0.375001 0.781755 0.210244 0.166 Uiso 1 1 calc R U . . .
C44C C 0.4351(4) 0.7221(6) 0.2020(3) 0.138(3) Uani 1 1 d G . . . .
H44C H 0.455574 0.755270 0.193389 0.166 Uiso 1 1 calc R U . . .
C45C C 0.4531(3) 0.6577(7) 0.2047(2) 0.141(6) Uani 1 1 d G . . . .
H45C H 0.485767 0.646961 0.197841 0.169 Uiso 1 1 calc R U . . .
N3A N 0.7435(3) 0.2824(5) 0.3425(2) 0.103(4) Uani 1 1 d G . . . .
C26A C 0.6950(4) 0.2969(6) 0.3519(3) 0.120(6) Uani 1 1 d DG . . . .
C25A C 0.6636(3) 0.2466(7) 0.3614(3) 0.144(8) Uani 1 1 d G . . . .
H25A H 0.630457 0.256591 0.367811 0.173 Uiso 1 1 calc R U . . .
C24A C 0.6806(3) 0.1818(7) 0.3615(3) 0.131(7) Uani 1 1 d G . . . .
C23A C 0.7290(3) 0.1672(5) 0.3522(2) 0.129(6) Uani 1 1 d G . . . .
C27A C 0.7605(3) 0.2175(5) 0.34261(16) 0.115(6) Uani 1 1 d G . . . .
C19A C 0.8090(3) 0.2029(6) 0.3332(2) 0.119(6) Uani 1 1 d DG . . . .
C20A C 0.8259(4) 0.1381(7) 0.3334(3) 0.151(8) Uani 1 1 d G . . . .
H20A H 0.859061 0.128125 0.326949 0.181 Uiso 1 1 calc R U . . .
C21A C 0.7945(5) 0.0878(6) 0.3429(3) 0.26(2) Uani 1 1 d G . . . .
H21A H 0.806087 0.043464 0.343009 0.309 Uiso 1 1 calc R U . . .
C22A C 0.7460(5) 0.1024(5) 0.3523(3) 0.148(7) Uani 1 1 d G . . . .
H22A H 0.724510 0.067983 0.358819 0.178 Uiso 1 1 calc R U . . .
O11B O 0.5311(5) 0.4105(9) 0.2060(3) 0.136(5) Uani 1 1 d D . . . .
O7B O 0.8782(5) 0.5223(9) 0.2530(4) 0.138(5) Uani 1 1 d . . . . .
O2A O 0.5170(5) 0.4620(8) 0.2899(3) 0.123(4) Uiso 1 1 d . . . . .
H2A H 0.510943 0.502660 0.289579 0.184 Uiso 1 1 calc R U . . .
C18D C 0.4305(5) 0.5901(6) 0.3035(5) 0.130(3) Uani 1 1 d D . . . .
O8B O 0.7055(6) 0.1816(10) 0.2704(4) 0.140(5) Uani 1 1 d D . . . .
O11D O 0.4739(4) 0.5756(8) 0.2954(3) 0.130(3) Uani 1 1 d D . . . .
O4B O 0.7858(6) 0.5452(9) 0.3968(4) 0.139(5) Uani 1 1 d . . . . .
N2C N 0.1187(5) 0.6161(7) 0.1578(3) 0.174(4) Uani 1 1 d G . . . .
C17C C 0.0918(6) 0.6606(6) 0.1754(4) 0.174(4) Uani 1 1 d G . . . .
C16C C 0.0510(6) 0.6391(7) 0.1920(3) 0.174(4) Uani 1 1 d G . . . .
H16C H 0.032641 0.669594 0.204061 0.209 Uiso 1 1 calc R U . . .
C15C C 0.0370(5) 0.5731(8) 0.1911(3) 0.174(4) Uani 1 1 d G . . . .
C14C C 0.0639(4) 0.5285(7) 0.1735(3) 0.174(4) Uani 1 1 d G . . . .
C18C C 0.1047(4) 0.5500(6) 0.1569(3) 0.174(4) Uani 1 1 d G . . . .
C10C C 0.1316(5) 0.5055(8) 0.1393(3) 0.174(4) Uani 1 1 d G . . . .
C11C C 0.1176(6) 0.4394(7) 0.1384(3) 0.174(4) Uani 1 1 d G . . . .
H11C H 0.135984 0.408972 0.126364 0.209 Uiso 1 1 calc R U . . .
C12C C 0.0768(6) 0.4179(6) 0.1550(4) 0.174(4) Uani 1 1 d G . . . .
H12C H 0.067249 0.372779 0.154355 0.209 Uiso 1 1 calc R U . . .
C13C C 0.0499(5) 0.4625(7) 0.1726(3) 0.174(4) Uani 1 1 d G . . . .
H13C H 0.022025 0.447783 0.183942 0.209 Uiso 1 1 calc R U . . .
O9D O 0.3312(5) 0.4038(10) 0.2510(4) 0.143(6) Uani 1 1 d D . . . .
O16B O 0.4046(6) 0.4527(10) 0.0495(3) 0.148(3) Uani 1 1 d D . . . .
N11C N 0.4512(3) 0.5385(6) 0.3944(2) 0.121(3) Uani 1 1 d G . . . .
C90C C 0.4706(4) 0.4748(6) 0.3950(2) 0.121(3) Uani 1 1 d DG . . . .
C89C C 0.5187(4) 0.4625(5) 0.3845(3) 0.121(3) Uani 1 1 d G . . . .
H89C H 0.531926 0.418902 0.384893 0.145 Uiso 1 1 calc R U . . .
C88C C 0.5476(3) 0.5140(5) 0.3734(2) 0.121(3) Uani 1 1 d G . . . .
C87C C 0.5282(2) 0.5778(5) 0.37282(17) 0.121(3) Uani 1 1 d G . . . .
C91C C 0.4801(2) 0.5900(5) 0.38329(16) 0.121(3) Uani 1 1 d G . . . .
C83C C 0.4608(3) 0.6538(6) 0.3827(2) 0.121(3) Uani 1 1 d DG . . . .
C84C C 0.4896(4) 0.7053(5) 0.3716(3) 0.121(3) Uani 1 1 d G . . . .
H84C H 0.476399 0.748909 0.371216 0.145 Uiso 1 1 calc R U . . .
C85C C 0.5378(4) 0.6931(5) 0.3612(3) 0.121(3) Uani 1 1 d G . . . .
H85C H 0.557469 0.728257 0.353591 0.145 Uiso 1 1 calc R U . . .
C86C C 0.5571(3) 0.6293(6) 0.3618(2) 0.121(3) Uani 1 1 d G . . . .
H86C H 0.589994 0.620896 0.354597 0.145 Uiso 1 1 calc R U . . .
N11A N 0.5483(4) 0.4600(7) 0.1026(2) 0.124(5) Uani 1 1 d G . . . .
C91A C 0.5312(5) 0.5248(7) 0.1007(2) 0.118(6) Uani 1 1 d G . . . .
C90A C 0.4844(5) 0.5415(6) 0.1119(3) 0.144(7) Uani 1 1 d G . . . .
H90A H 0.472663 0.585742 0.110629 0.173 Uiso 1 1 calc R U . . .
C89A C 0.4546(4) 0.4933(7) 0.1252(3) 0.150(8) Uani 1 1 d G . . . .
C88A C 0.4717(3) 0.4286(7) 0.1271(2) 0.154(8) Uani 1 1 d G . . . .
C92A C 0.5186(3) 0.4119(6) 0.11582(17) 0.127(6) Uani 1 1 d G . . . .
C84A C 0.5357(4) 0.3471(6) 0.1177(3) 0.153(8) Uani 1 1 d DG . . . .
C85A C 0.5059(5) 0.2990(6) 0.1310(3) 0.139(7) Uani 1 1 d G . . . .
H85A H 0.517622 0.254736 0.132290 0.167 Uiso 1 1 calc R U . . .
C86A C 0.4591(5) 0.3157(7) 0.1423(3) 0.169(9) Uani 1 1 d G . . . .
H86A H 0.438804 0.282777 0.151294 0.203 Uiso 1 1 calc R U . . .
C87A C 0.4420(4) 0.3804(8) 0.1403(3) 0.149(8) Uani 1 1 d G . . . .
H87A H 0.410015 0.391828 0.148041 0.179 Uiso 1 1 calc R U . . .
N11D N 0.4152(4) 0.6581(7) 0.3894(5) 0.133(6) Uani 1 1 d D . . . .
H11D H 0.400932 0.620477 0.394131 0.160 Uiso 1 1 calc R U . . .
C19D C 0.2745(6) 0.4480(10) 0.3863(4) 0.120(6) Uani 1 1 d D . . . .
C16B C 0.6730(7) 0.5239(10) 0.2419(5) 0.114(6) Uani 1 1 d D . . . .
O14D O 0.4380(6) 0.3663(10) 0.4068(4) 0.150(6) Uani 1 1 d . . . . .
N8B N 0.7384(8) 0.3157(9) 0.1746(5) 0.182(3) Uani 1 1 d D . . . .
H8B H 0.720640 0.350760 0.179175 0.218 Uiso 1 1 calc R U . . .
N12D N 0.4026(5) 0.4535(11) 0.4307(3) 0.122(5) Uani 1 1 d D . . . .
H12D H 0.402263 0.496765 0.431436 0.146 Uiso 1 1 calc R U . . .
O7D O 0.1300(5) 0.4658(11) 0.2418(3) 0.150(6) Uani 1 1 d . . . . .
O15B O 0.6891(7) 0.3092(11) 0.0023(3) 0.167(7) Uani 1 1 d . . . . .
C22B C 0.6615(4) 0.3529(6) 0.01329(13) 0.178(10) Uani 1 1 d D . . . .
O10B O 0.8195(7) 0.2841(12) 0.1566(4) 0.182(3) Uani 1 1 d . . . . .
N6A N 0.6599(3) 0.4192(6) 0.2590(2) 0.107(4) Uani 1 1 d G . . . .
C49A C 0.6433(4) 0.4842(5) 0.2583(2) 0.111(6) Uani 1 1 d G . . . .
C48A C 0.5954(4) 0.5000(5) 0.2682(3) 0.107(5) Uani 1 1 d G . . . .
H48A H 0.584100 0.544454 0.267669 0.129 Uiso 1 1 calc R U . . .
C47A C 0.5641(3) 0.4507(5) 0.2789(3) 0.113(6) Uani 1 1 d G . . . .
C46A C 0.5806(3) 0.3857(5) 0.27965(18) 0.137(8) Uani 1 1 d G . . . .
C50A C 0.6286(3) 0.3699(5) 0.26973(16) 0.094(5) Uani 1 1 d G . . . .
C42A C 0.6451(4) 0.3048(5) 0.2705(2) 0.113(6) Uani 1 1 d G . . . .
C43A C 0.6138(5) 0.2556(5) 0.2812(3) 0.111(6) Uani 1 1 d G . . . .
H43A H 0.625110 0.211094 0.281715 0.133 Uiso 1 1 calc R U . . .
C44A C 0.5659(4) 0.2713(6) 0.2911(3) 0.119(6) Uani 1 1 d G . . . .
H44A H 0.544453 0.237626 0.298422 0.143 Uiso 1 1 calc R U . . .
C45A C 0.5493(3) 0.3364(6) 0.2903(3) 0.126(7) Uani 1 1 d G . . . .
H45A H 0.516559 0.347134 0.297130 0.151 Uiso 1 1 calc R U . . .
O3C O 0.5953(6) 0.4899(8) 0.3627(4) 0.134(5) Uiso 1 1 d . . . . .
H3C H 0.597243 0.449037 0.365615 0.202 Uiso 1 1 calc R U . . .
N7C N 0.2314(4) 0.5576(7) 0.3097(2) 0.153(4) Uani 1 1 d G . . . .
C58C C 0.1994(4) 0.5942(7) 0.3279(3) 0.153(4) Uani 1 1 d DG . . . .
C57C C 0.1601(4) 0.5633(7) 0.3426(3) 0.153(4) Uani 1 1 d G . . . .
H57C H 0.138271 0.588310 0.355118 0.183 Uiso 1 1 calc R U . . .
C56C C 0.1527(3) 0.4958(7) 0.3391(2) 0.153(4) Uani 1 1 d G . . . .
C55C C 0.1847(3) 0.4592(7) 0.32088(18) 0.153(4) Uani 1 1 d G . . . .
C59C C 0.2240(3) 0.4901(7) 0.30615(17) 0.153(4) Uani 1 1 d G . . . .
C51C C 0.2560(3) 0.4535(7) 0.2879(2) 0.153(4) Uani 1 1 d G . . . .
C52C C 0.2486(4) 0.3860(7) 0.2844(3) 0.153(4) Uani 1 1 d G . . . .
H52C H 0.270417 0.361006 0.271915 0.183 Uiso 1 1 calc R U . . .
C53C C 0.2092(5) 0.3551(7) 0.2991(3) 0.153(4) Uani 1 1 d G . . . .
H53C H 0.204198 0.309008 0.296713 0.183 Uiso 1 1 calc R U . . .
C54C C 0.1773(4) 0.3917(7) 0.3174(3) 0.153(4) Uani 1 1 d G . . . .
H54C H 0.150409 0.370616 0.327432 0.183 Uiso 1 1 calc R U . . .
N13A N 0.5144(6) 0.3570(6) 0.0357(3) 0.172(4) Uani 1 1 d G . . . .
C109 C 0.4653(7) 0.3669(8) 0.0452(3) 0.172(4) Uani 1 1 d G . . . .
C108 C 0.4360(5) 0.3133(10) 0.0535(3) 0.172(4) Uani 1 1 d G . . . .
H108 H 0.402515 0.320024 0.060062 0.207 Uiso 1 1 calc R U . . .
C107 C 0.4558(5) 0.2499(9) 0.0522(3) 0.172(4) Uani 1 1 d G . . . .
C106 C 0.5048(5) 0.2401(7) 0.04268(19) 0.172(4) Uani 1 1 d G . . . .
C110 C 0.5341(5) 0.2936(6) 0.03439(17) 0.172(4) Uani 1 1 d G . . . .
C102 C 0.5832(5) 0.2838(8) 0.0248(2) 0.172(4) Uani 1 1 d DG . . . .
C103 C 0.6029(5) 0.2204(9) 0.0235(3) 0.172(4) Uani 1 1 d G . . . .
H103 H 0.636465 0.213701 0.017007 0.207 Uiso 1 1 calc R U . . .
C104 C 0.5737(7) 0.1669(8) 0.0318(3) 0.172(4) Uani 1 1 d G . . . .
H104 H 0.587174 0.123540 0.030961 0.207 Uiso 1 1 calc R U . . .
C105 C 0.5246(6) 0.1767(6) 0.0414(3) 0.172(4) Uani 1 1 d G . . . .
H105 H 0.504606 0.140089 0.047067 0.207 Uiso 1 1 calc R U . . .
N10A N 0.6853(4) 0.3608(9) 0.0991(3) 0.180(4) Uani 1 1 d G . . . .
C82A C 0.6685(4) 0.2958(10) 0.0988(3) 0.180(4) Uani 1 1 d DG . . . .
C81A C 0.6990(6) 0.2463(8) 0.0873(3) 0.180(4) Uani 1 1 d DG . . . .
C80A C 0.7461(5) 0.2619(7) 0.0761(3) 0.180(4) Uani 1 1 d DG . . . .
C79A C 0.7629(4) 0.3269(7) 0.0765(2) 0.180(4) Uani 1 1 d DG . . . .
C83A C 0.7324(4) 0.3763(7) 0.0880(2) 0.180(4) Uani 1 1 d G . . . .
C75A C 0.7491(6) 0.4413(7) 0.0883(3) 0.180(4) Uani 1 1 d DG . . . .
C76A C 0.7963(6) 0.4568(7) 0.0772(3) 0.180(4) Uani 1 1 d G . . . .
H76A H 0.807729 0.501238 0.077458 0.216 Uiso 1 1 calc R U . . .
C77A C 0.8267(5) 0.4074(9) 0.0657(3) 0.180(4) Uani 1 1 d G . . . .
H77A H 0.858953 0.418025 0.058120 0.216 Uiso 1 1 calc R U . . .
C78A C 0.8100(4) 0.3424(8) 0.0654(3) 0.180(4) Uani 1 1 d G . . . .
H78A H 0.830801 0.308637 0.057520 0.216 Uiso 1 1 calc R U . . .
N10C N 0.3143(3) 0.6392(6) 0.3976(2) 0.127(3) Uani 1 1 d G . . . .
C81C C 0.3312(3) 0.7041(7) 0.3995(2) 0.127(3) Uani 1 1 d DG . . . .
C80C C 0.3021(4) 0.7517(6) 0.4136(3) 0.127(3) Uani 1 1 d G . . . .
H80C H 0.313635 0.796009 0.414909 0.152 Uiso 1 1 calc R U . . .
C79C C 0.2560(3) 0.7344(6) 0.4258(3) 0.127(3) Uani 1 1 d G . . . .
C78C C 0.2391(2) 0.6695(6) 0.42382(17) 0.127(3) Uani 1 1 d G . . . .
C82C C 0.2683(2) 0.6219(6) 0.40973(17) 0.127(3) Uani 1 1 d G . . . .
C74C C 0.2514(4) 0.5571(6) 0.4078(3) 0.127(3) Uani 1 1 d G . . . .
C75C C 0.2054(4) 0.5398(6) 0.4200(3) 0.127(3) Uani 1 1 d G . . . .
H75C H 0.193811 0.495451 0.418644 0.152 Uiso 1 1 calc R U . . .
C76C C 0.1762(3) 0.5874(7) 0.4341(3) 0.127(3) Uani 1 1 d G . . . .
H76C H 0.144742 0.575554 0.442364 0.152 Uiso 1 1 calc R U . . .
C77C C 0.1931(3) 0.6522(7) 0.4360(2) 0.127(3) Uani 1 1 d G . . . .
H77C H 0.173184 0.684756 0.445612 0.152 Uiso 1 1 calc R U . . .
N3C N 0.2469(6) 0.7156(6) 0.1553(3) 0.165(3) Uani 1 1 d G . . . .
C26C C 0.2959(6) 0.6999(7) 0.1472(3) 0.165(3) Uani 1 1 d G . . . .
C25C C 0.3294(5) 0.7496(9) 0.1396(3) 0.165(3) Uani 1 1 d G . . . .
H25C H 0.362837 0.738837 0.134056 0.198 Uiso 1 1 calc R U . . .
C24C C 0.3138(4) 0.8150(8) 0.1400(3) 0.165(3) Uani 1 1 d G . . . .
C23C C 0.2648(4) 0.8307(6) 0.1480(2) 0.165(3) Uani 1 1 d G . . . .
C27C C 0.2314(4) 0.7810(6) 0.1557(2) 0.165(3) Uani 1 1 d G . . . .
C19C C 0.1824(4) 0.7967(7) 0.1637(3) 0.165(3) Uani 1 1 d DG . . . .
C20C C 0.1668(5) 0.8622(8) 0.1641(3) 0.165(3) Uani 1 1 d G . . . .
H20C H 0.133312 0.872893 0.169649 0.198 Uiso 1 1 calc R U . . .
C21C C 0.2002(6) 0.9119(7) 0.1565(4) 0.165(3) Uani 1 1 d G . . . .
H21C H 0.189587 0.956566 0.156735 0.198 Uiso 1 1 calc R U . . .
C22C C 0.2492(6) 0.8961(6) 0.1484(3) 0.165(3) Uani 1 1 d G . . . .
H22C H 0.272068 0.930109 0.143164 0.198 Uiso 1 1 calc R U . . .
C15B C 0.7227(10) 0.2369(11) 0.2636(5) 0.118(6) Uani 1 1 d D . . . .
O6D O 0.3627(6) 0.6199(10) 0.1403(3) 0.149(4) Uani 1 1 d D . . . .
N11B N 0.5884(4) 0.3392(10) 0.1102(3) 0.128(6) Uani 1 1 d D . . . .
H11B H 0.604369 0.375596 0.105450 0.154 Uiso 1 1 calc R U . . .
N13D N 0.3895(6) 0.6540(11) 0.4724(3) 0.125(6) Uani 1 1 d D . . . .
H13D H 0.405630 0.618440 0.466641 0.151 Uiso 1 1 calc R U . . .
O15D O 0.3167(7) 0.6865(12) 0.4916(4) 0.160(6) Uani 1 1 d . . . . .
O16D O 0.5985(7) 0.5461(10) 0.4507(4) 0.164(6) Uiso 1 1 d . . . . .
N3D N 0.1610(6) 0.7310(8) 0.1650(4) 0.142(6) Uani 1 1 d D . . . .
H3D H 0.177283 0.695798 0.158787 0.171 Uiso 1 1 calc R U . . .
N13B N 0.6144(4) 0.3425(9) 0.0234(2) 0.173(7) Uani 1 1 d D . . . .
H13B H 0.599964 0.378185 0.030454 0.207 Uiso 1 1 calc R U . . .
N7A N 0.7702(4) 0.4359(7) 0.1871(3) 0.160(3) Uani 1 1 d G . . . .
C58A C 0.8012(4) 0.3962(6) 0.1696(3) 0.160(3) Uani 1 1 d DG . . . .
C57A C 0.8416(4) 0.4238(7) 0.1545(3) 0.160(3) Uani 1 1 d DG . . . .
C56A C 0.8509(3) 0.4911(7) 0.1569(2) 0.160(3) Uani 1 1 d DG . . . .
C55A C 0.8199(3) 0.5308(6) 0.17438(18) 0.160(3) Uani 1 1 d DG . . . .
C59A C 0.7796(3) 0.5032(7) 0.18946(18) 0.160(3) Uani 1 1 d G . . . .
C51A C 0.7486(3) 0.5428(8) 0.2069(2) 0.160(3) Uani 1 1 d G . . . .
C52A C 0.7579(5) 0.6101(8) 0.2093(3) 0.160(3) Uani 1 1 d G . . . .
H52A H 0.736709 0.637225 0.221246 0.192 Uiso 1 1 calc R U . . .
C53A C 0.7983(5) 0.6377(7) 0.1942(3) 0.160(3) Uani 1 1 d G . . . .
H53A H 0.804659 0.683705 0.195869 0.192 Uiso 1 1 calc R U . . .
C54A C 0.8293(4) 0.5981(6) 0.1768(3) 0.160(3) Uani 1 1 d G . . . .
H54A H 0.856867 0.616929 0.166471 0.192 Uiso 1 1 calc R U . . .
C73A C 0.6891(4) 0.5835(9) 0.1300(3) 0.113(6) Uani 1 1 d G . . . .
C72A C 0.6885(5) 0.6502(8) 0.1375(4) 0.130(7) Uani 1 1 d G . . . .
H72A H 0.711272 0.679601 0.128110 0.156 Uiso 1 1 calc R U . . .
C71A C 0.6546(6) 0.6739(7) 0.1588(4) 0.174(10) Uani 1 1 d G . . . .
H71A H 0.654155 0.719432 0.163922 0.209 Uiso 1 1 calc R U . . .
C70A C 0.6212(5) 0.6309(9) 0.1725(3) 0.143(7) Uani 1 1 d G . . . .
H70A H 0.598013 0.647040 0.187039 0.172 Uiso 1 1 calc R U . . .
C69A C 0.6218(4) 0.5642(8) 0.1650(3) 0.120(6) Uani 1 1 d G . . . .
N9A N 0.6557(5) 0.5405(7) 0.1437(3) 0.141(6) Uani 1 1 d G . . . .
C21D C 0.4392(9) 0.4250(8) 0.4103(6) 0.153(9) Uani 1 1 d D . . . .
N1C N 0.2219(5) 0.6161(6) 0.0863(2) 0.188(5) Uani 1 1 d G . . . .
C8C C 0.2415(6) 0.5525(6) 0.0887(3) 0.188(5) Uani 1 1 d DG . . . .
C7C C 0.2895(7) 0.5390(6) 0.0784(3) 0.188(5) Uani 1 1 d G . . . .
H7C H 0.302913 0.495579 0.080002 0.225 Uiso 1 1 calc R U . . .
C6C C 0.3179(5) 0.5891(7) 0.0656(3) 0.188(5) Uani 1 1 d G . . . .
C5C C 0.2983(4) 0.6526(7) 0.0632(2) 0.188(5) Uani 1 1 d G . . . .
C9C C 0.2503(4) 0.6661(6) 0.07358(17) 0.188(5) Uani 1 1 d DG . . . .
C1C C 0.2307(5) 0.7297(6) 0.0712(2) 0.188(5) Uani 1 1 d DG . . . .
C2C C 0.2591(6) 0.7797(6) 0.0584(3) 0.188(5) Uani 1 1 d DG . . . .
H2C H 0.245740 0.823186 0.056795 0.225 Uiso 1 1 calc R U . . .
C3C C 0.3072(6) 0.7662(7) 0.0481(3) 0.188(5) Uani 1 1 d G . . . .
H3CA H 0.326595 0.800427 0.039347 0.225 Uiso 1 1 calc R U . . .
C4C C 0.3268(5) 0.7027(8) 0.0505(3) 0.188(5) Uani 1 1 d G . . . .
H4C H 0.359596 0.693426 0.043375 0.225 Uiso 1 1 calc R U . . .
N8A N 0.6417(6) 0.3221(6) 0.1864(3) 0.182(3) Uani 1 1 d G . . . .
C67A C 0.5917(7) 0.3264(8) 0.1951(3) 0.182(3) Uani 1 1 d DG . . . .
C66A C 0.5652(5) 0.2695(10) 0.2021(3) 0.182(3) Uani 1 1 d G . . . .
H66A H 0.530983 0.272467 0.208064 0.218 Uiso 1 1 calc R U . . .
C65A C 0.5886(4) 0.2084(8) 0.2004(3) 0.182(3) Uani 1 1 d G . . . .
C64A C 0.6386(4) 0.2041(6) 0.1916(2) 0.182(3) Uani 1 1 d G . . . .
C68A C 0.6651(5) 0.2609(6) 0.1847(2) 0.182(3) Uani 1 1 d G . . . .
C60A C 0.7151(5) 0.2566(8) 0.1759(3) 0.182(3) Uani 1 1 d DG . . . .
C61A C 0.7386(5) 0.1955(10) 0.1742(3) 0.182(3) Uani 1 1 d G . . . .
H61A H 0.772773 0.192525 0.168246 0.218 Uiso 1 1 calc R U . . .
C62A C 0.7121(6) 0.1386(8) 0.1812(3) 0.182(3) Uani 1 1 d G . . . .
H62A H 0.728102 0.096824 0.179998 0.218 Uiso 1 1 calc R U . . .
C63A C 0.6621(6) 0.1429(6) 0.1899(3) 0.182(3) Uani 1 1 d G . . . .
H63A H 0.643936 0.104066 0.194677 0.218 Uiso 1 1 calc R U . . .
O13D O 0.3988(5) 0.7674(7) 0.3861(3) 0.116(4) Uani 1 1 d D . . . .
O2C O 0.4845(6) 0.5218(9) 0.2102(4) 0.139(5) Uiso 1 1 d . . . . .
H2CA H 0.486623 0.481251 0.214093 0.208 Uiso 1 1 calc R U . . .
O14B O 0.5501(7) 0.6253(11) 0.0868(3) 0.144(6) Uani 1 1 d D . . . .
N1A N 0.7815(4) 0.3752(6) 0.4107(2) 0.134(3) Uani 1 1 d G . . . .
C8A C 0.7659(5) 0.4407(6) 0.4092(3) 0.134(3) Uani 1 1 d DG . . . .
C7A C 0.7191(5) 0.4587(5) 0.4201(3) 0.134(3) Uani 1 1 d G . . . .
H7A H 0.708515 0.503468 0.419038 0.160 Uiso 1 1 calc R U . . .
C6A C 0.6878(4) 0.4113(6) 0.4325(3) 0.134(3) Uani 1 1 d G . . . .
C5A C 0.7034(3) 0.3459(5) 0.43400(19) 0.134(3) Uani 1 1 d G . . . .
C9A C 0.7502(3) 0.3278(5) 0.42312(18) 0.134(3) Uani 1 1 d G . . . .
C1A C 0.7657(4) 0.2624(6) 0.4246(3) 0.134(3) Uani 1 1 d DG . . . .
C2A C 0.7344(5) 0.2150(5) 0.4370(3) 0.134(3) Uani 1 1 d G . . . .
H2AA H 0.745017 0.170215 0.438080 0.160 Uiso 1 1 calc R U . . .
C3A C 0.6876(5) 0.2330(6) 0.4479(3) 0.134(3) Uani 1 1 d G . . . .
H3AA H 0.666214 0.200595 0.456385 0.160 Uiso 1 1 calc R U . . .
C4A C 0.6721(3) 0.2985(6) 0.4464(3) 0.134(3) Uani 1 1 d G . . . .
H4A H 0.640080 0.310787 0.453824 0.160 Uiso 1 1 calc R U . . .
C198 C 0.4188(8) 0.4815(10) 0.3228(5) 0.130(3) Uani 1 1 d D . . . .
H19C H 0.446710 0.483861 0.339991 0.157 Uiso 1 1 calc R U . . .
H19D H 0.433559 0.466785 0.302858 0.157 Uiso 1 1 calc R U . . .
O8D O 0.2950(6) 0.8128(11) 0.2270(3) 0.171(7) Uani 1 1 d . . . . .
N12B N 0.5932(8) 0.5403(14) 0.0669(4) 0.152(7) Uani 1 1 d . . . . .
H12B H 0.589388 0.498210 0.062399 0.183 Uiso 1 1 calc R U . . .
C23B C 0.4519(9) 0.4300(17) 0.0413(5) 0.148(3) Uani 1 1 d D . . . .
N8C N 0.3603(4) 0.6684(5) 0.3116(3) 0.136(3) Uani 1 1 d G U . . .
C67C C 0.4100(5) 0.6588(6) 0.3031(3) 0.136(3) Uani 1 1 d DG U . . .
C66C C 0.4397(4) 0.7126(7) 0.2956(3) 0.136(3) Uani 1 1 d G U . . .
H66C H 0.473686 0.706129 0.289890 0.163 Uiso 1 1 calc R U . . .
C65C C 0.4196(3) 0.7759(6) 0.2966(3) 0.136(3) Uani 1 1 d G U . . .
C64C C 0.3699(3) 0.7854(5) 0.3050(2) 0.136(3) Uani 1 1 d G U . . .
C68C C 0.3402(3) 0.7316(5) 0.31249(19) 0.136(3) Uani 1 1 d G U . . .
C60C C 0.2905(3) 0.7411(6) 0.3209(3) 0.136(3) Uani 1 1 d DG U . . .
C61C C 0.2704(3) 0.8044(7) 0.3218(3) 0.136(3) Uani 1 1 d G U . . .
H61C H 0.236426 0.810899 0.327600 0.163 Uiso 1 1 calc R U . . .
C62C C 0.3001(4) 0.8582(6) 0.3144(3) 0.136(3) Uani 1 1 d G U . . .
H62C H 0.286372 0.901428 0.314993 0.163 Uiso 1 1 calc R U . . .
C63C C 0.3498(4) 0.8487(5) 0.3059(3) 0.136(3) Uani 1 1 d G U . . .
H63C H 0.370100 0.885434 0.300816 0.163 Uiso 1 1 calc R U . . .
N7B N 0.7132(6) 0.5045(14) 0.2239(5) 0.182(9) Uani 1 1 d . . . . .
H7B H 0.717588 0.461651 0.222750 0.218 Uiso 1 1 calc R U . . .
O12D O 0.2389(5) 0.4149(9) 0.3961(3) 0.127(5) Uani 1 1 d . . . . .
C21B C 0.5616(9) 0.5656(11) 0.0863(6) 0.123(6) Uani 1 1 d D . . . .
N2A N 0.8830(4) 0.3750(6) 0.3382(2) 0.138(3) Uani 1 1 d G U . . .
C17A C 0.9110(4) 0.3290(5) 0.3222(3) 0.138(3) Uani 1 1 d DG U . . .
C16A C 0.9531(4) 0.3491(6) 0.3064(3) 0.138(3) Uani 1 1 d G U . . .
H16A H 0.972265 0.317738 0.295408 0.166 Uiso 1 1 calc R U . . .
C15A C 0.9672(3) 0.4151(7) 0.3065(2) 0.138(3) Uani 1 1 d G U . . .
C14A C 0.9391(3) 0.4611(6) 0.32257(18) 0.138(3) Uani 1 1 d G U . . .
C18A C 0.8971(3) 0.4410(6) 0.33839(17) 0.138(3) Uani 1 1 d G U . . .
C10A C 0.8690(3) 0.4869(6) 0.3544(2) 0.138(3) Uani 1 1 d DG U . . .
C11A C 0.8831(4) 0.5529(6) 0.3546(3) 0.138(3) Uani 1 1 d G U . . .
H11A H 0.863927 0.584330 0.365545 0.166 Uiso 1 1 calc R U . . .
C12A C 0.9252(5) 0.5730(5) 0.3388(3) 0.138(3) Uani 1 1 d G U . . .
H12A H 0.934790 0.618142 0.338912 0.166 Uiso 1 1 calc R U . . .
C13A C 0.9532(4) 0.5271(6) 0.3228(3) 0.138(3) Uani 1 1 d G U . . .
H13A H 0.981978 0.540822 0.311949 0.166 Uiso 1 1 calc R U . . .
N4D N 0.2893(8) 0.5954(13) 0.1627(4) 0.149(4) Uani 1 1 d D . . . .
H4D H 0.259638 0.609980 0.168250 0.179 Uiso 1 1 calc R U . . .
N2D N 0.1695(7) 0.5349(12) 0.1249(5) 0.168(7) Uani 1 1 d D . . . .
H2D H 0.171542 0.577675 0.128143 0.201 Uiso 1 1 calc R U . . .
C20B C 0.6162(5) 0.2833(9) 0.1095(5) 0.159(8) Uani 1 1 d D . . . .
O9B O 0.6649(7) 0.5838(10) 0.2463(4) 0.141(5) Uani 1 1 d D . . . .
N7D N 0.2915(6) 0.4883(10) 0.2730(3) 0.118(5) Uani 1 1 d . . . . .
H7D H 0.289595 0.531457 0.274285 0.142 Uiso 1 1 calc R U . . .
N10D N 0.2784(5) 0.5130(10) 0.3928(4) 0.114(5) Uani 1 1 d D . . . .
H10D H 0.305672 0.530524 0.385223 0.137 Uiso 1 1 calc R U . . .
N5A N 0.7925(3) 0.3067(7) 0.2555(2) 0.115(5) Uani 1 1 d G . . . .
C40A C 0.7754(4) 0.2419(7) 0.2558(3) 0.131(6) Uani 1 1 d G . . . .
C39A C 0.8060(5) 0.1916(6) 0.2452(3) 0.177(10) Uani 1 1 d G . . . .
H39A H 0.794335 0.147270 0.245445 0.213 Uiso 1 1 calc R U . . .
C38A C 0.8535(5) 0.2061(5) 0.2344(3) 0.144(7) Uani 1 1 d G . . . .
C37A C 0.8706(3) 0.2709(5) 0.23414(19) 0.124(6) Uani 1 1 d G . . . .
C41A C 0.8400(3) 0.3212(5) 0.24467(16) 0.112(5) Uani 1 1 d G . . . .
C33A C 0.8571(4) 0.3860(5) 0.2444(3) 0.119(6) Uani 1 1 d DG . . . .
C34A C 0.9046(4) 0.4005(6) 0.2336(3) 0.120(6) Uani 1 1 d G . . . .
H34A H 0.916264 0.444792 0.233361 0.144 Uiso 1 1 calc R U . . .
C35A C 0.9352(3) 0.3502(7) 0.2230(3) 0.157(9) Uani 1 1 d G . . . .
H35A H 0.967668 0.360064 0.215637 0.189 Uiso 1 1 calc R U . . .
C36A C 0.9181(3) 0.2854(7) 0.2233(3) 0.128(7) Uani 1 1 d G . . . .
H36A H 0.939002 0.250953 0.216124 0.154 Uiso 1 1 calc R U . . .
N2B N 0.8328(5) 0.4559(9) 0.3742(3) 0.138(6) Uani 1 1 d D . . . .
H2B H 0.832098 0.412566 0.374256 0.166 Uiso 1 1 calc R U . . .
O1A O 0.6424(6) 0.4245(8) 0.4437(4) 0.140(5) Uiso 1 1 d . . . . .
H1A H 0.638628 0.465522 0.445045 0.210 Uiso 1 1 calc R U . . .
C20D C 0.3854(4) 0.7092(7) 0.3906(5) 0.121(7) Uani 1 1 d D . . . .
O17B O 0.4799(6) 0.4834(11) 0.0349(3) 0.148(3) Uani 1 1 d D . . . .
C17D C 0.2173(6) 0.6642(7) 0.3315(6) 0.166(8) Uani 1 1 d D . . . .
N6D N 0.3046(3) 0.6944(9) 0.2326(2) 0.134(6) Uani 1 1 d D . . . .
H6D H 0.287948 0.658469 0.237307 0.161 Uiso 1 1 calc R U . . .
C12D C 0.1067(13) 0.728(2) 0.1781(8) 0.158(8) Uani 1 1 d . . . . .
N1D N 0.1820(5) 0.7347(5) 0.0827(3) 0.250(14) Uiso 1 1 d D . . . .
C22D C 0.3428(6) 0.6414(17) 0.4826(4) 0.133(6) Uani 1 1 d D . . . .
C18B C 0.5730(5) 0.3962(7) 0.1953(4) 0.135(5) Uani 1 1 d D . . . .
O1C O 0.3604(10) 0.5552(14) 0.0552(6) 0.234(10) Uiso 1 1 d . . . . .
H1C H 0.350924 0.518510 0.047587 0.351 Uiso 1 1 calc R U . . .
C19B C 0.7258(8) 0.5466(11) 0.1111(7) 0.140(7) Uani 1 1 d D . . . .
C15D C 0.2803(3) 0.7530(9) 0.23286(12) 0.153(8) Uani 1 1 d D . . . .
N13C N 0.4852(4) 0.6354(6) 0.4607(2) 0.135(5) Uani 1 1 d DG U . . .
C119 C 0.5357(5) 0.6240(7) 0.4544(3) 0.157(7) Uani 1 1 d G U . . .
C118 C 0.5683(3) 0.6767(8) 0.4503(3) 0.131(7) Uani 1 1 d DG U . . .
H118 H 0.602875 0.668951 0.446003 0.158 Uiso 1 1 calc R U . . .
C117 C 0.5505(3) 0.7409(7) 0.4525(3) 0.145(7) Uani 1 1 d G U . . .
C116 C 0.4999(4) 0.7523(6) 0.4588(2) 0.146(7) Uani 1 1 d G U . . .
C120 C 0.4673(3) 0.6995(6) 0.46292(17) 0.155(8) Uani 1 1 d G U . . .
C112 C 0.4168(3) 0.7109(8) 0.4692(3) 0.137(6) Uani 1 1 d G U . . .
C113 C 0.3989(4) 0.7751(9) 0.4714(3) 0.230(17) Uani 1 1 d G U . . .
H113 H 0.364344 0.782892 0.475737 0.276 Uiso 1 1 calc R U . . .
C114 C 0.4315(6) 0.8279(7) 0.4673(4) 0.158(8) Uani 1 1 d G U . . .
H114 H 0.419296 0.871721 0.468844 0.190 Uiso 1 1 calc R U . . .
C115 C 0.4820(5) 0.8165(6) 0.4610(4) 0.194(11) Uani 1 1 d G U . . .
H115 H 0.504355 0.852534 0.458234 0.232 Uiso 1 1 calc R U . . .
N8D N 0.2642(5) 0.6783(7) 0.3221(4) 0.128(5) Uani 1 1 d D . . . .
H8D H 0.281553 0.644257 0.315666 0.153 Uiso 1 1 calc R U . . .
C11D C 0.2052(9) 0.5112(11) 0.1062(7) 0.188(10) Uani 1 1 d D . . . .
O4D O 0.2038(7) 0.4496(11) 0.1056(6) 0.196(8) Uani 1 1 d D . . . .
N3B N 0.8364(5) 0.2624(7) 0.3258(3) 0.133(6) Uani 1 1 d D . . . .
H3B H 0.819573 0.299904 0.324162 0.160 Uiso 1 1 calc R U . . .
C24B C 0.4722(9) 0.5551(11) 0.0301(5) 0.148(3) Uani 1 1 d D . . . .
N1B N 0.8155(4) 0.2490(9) 0.4166(4) 0.124(5) Uiso 1 1 d D . . . .
C73C C 0.3131(4) 0.4209(7) 0.3658(3) 0.126(6) Uani 1 1 d DG . . . .
C72C C 0.3149(5) 0.3533(7) 0.3607(3) 0.141(7) Uani 1 1 d G . . . .
H72C H 0.292046 0.325038 0.370717 0.169 Uiso 1 1 calc R U . . .
C71C C 0.3500(6) 0.3271(6) 0.3409(3) 0.133(7) Uani 1 1 d G . . . .
H71C H 0.351225 0.280925 0.337396 0.160 Uiso 1 1 calc R U . . .
C70C C 0.3834(5) 0.3685(8) 0.3262(3) 0.124(6) Uani 1 1 d G . . . .
H70C H 0.407457 0.350601 0.312645 0.149 Uiso 1 1 calc R U . . .
C69C C 0.3817(4) 0.4361(8) 0.3313(3) 0.129(6) Uani 1 1 d G . . . .
N9C N 0.3465(5) 0.4623(6) 0.3511(3) 0.103(4) Uani 1 1 d G . . . .
C200 C 0.5871(6) 0.5178(13) 0.1817(4) 0.108(5) Uani 1 1 d . . . . .
H20B H 0.586415 0.531846 0.204389 0.130 Uiso 1 1 calc R U . . .
H20D H 0.551926 0.522216 0.171622 0.130 Uiso 1 1 calc R U . . .
N9B N 0.6014(5) 0.4505(8) 0.1811(3) 0.112(4) Uani 1 1 d D . . . .
H9B H 0.629172 0.440249 0.171586 0.134 Uiso 1 1 calc R U . . .
C32C C 0.1963(5) 0.4721(10) 0.2123(3) 0.149(4) Uani 1 1 d DG . . . .
C31C C 0.1959(5) 0.4039(10) 0.2097(3) 0.149(4) Uani 1 1 d G . . . .
H31C H 0.171105 0.378868 0.219920 0.179 Uiso 1 1 calc R U . . .
C30C C 0.2317(6) 0.3722(7) 0.1923(4) 0.149(4) Uani 1 1 d G . . . .
H30C H 0.231424 0.325522 0.190541 0.179 Uiso 1 1 calc R U . . .
C29C C 0.2680(5) 0.4087(10) 0.1774(3) 0.149(4) Uani 1 1 d G . . . .
H29C H 0.292479 0.387091 0.165482 0.179 Uiso 1 1 calc R U . . .
C28C C 0.2684(5) 0.4770(10) 0.1800(3) 0.149(4) Uani 1 1 d G . . . .
N4C N 0.2326(6) 0.5087(7) 0.1974(4) 0.149(4) Uani 1 1 d G . . . .
C30A C 0.7654(7) 0.6257(6) 0.3090(4) 0.166(10) Uani 1 1 d G . . . .
H30A H 0.764610 0.672048 0.312103 0.199 Uiso 1 1 calc R U . . .
C29A C 0.7329(6) 0.5852(8) 0.3250(3) 0.138(7) Uani 1 1 d G . . . .
H29A H 0.709960 0.603893 0.339005 0.166 Uiso 1 1 calc R U . . .
C28A C 0.7340(4) 0.5174(7) 0.3204(3) 0.106(5) Uani 1 1 d G . . . .
N4A N 0.7676(5) 0.4901(6) 0.2999(3) 0.102(4) Uani 1 1 d G . . . .
C32A C 0.8001(4) 0.5306(8) 0.2839(3) 0.112(5) Uani 1 1 d DG . . . .
C31A C 0.7990(6) 0.5984(7) 0.2885(4) 0.138(7) Uani 1 1 d G . . . .
H31A H 0.821145 0.626074 0.277563 0.166 Uiso 1 1 calc R U . . .
C17B C 0.7867(8) 0.3250(7) 0.1666(6) 0.182(3) Uani 1 1 d D . . . .
O10D O 0.1828(6) 0.7022(13) 0.3388(3) 0.195(8) Uani 1 1 d . . . . .
C23D C 0.5535(9) 0.5552(10) 0.4570(6) 0.129(7) Uiso 1 1 d D . . . .
C1D C 0.1492(5) 0.7727(3) 0.0643(3) 0.34(3) Uiso 1 1 d D . . . .
O1B O 0.8295(6) 0.1404(9) 0.4279(4) 0.147(5) Uiso 1 1 d D . . . .
O1D O 0.1615(11) 0.8008(8) 0.0394(4) 0.45(3) Uiso 1 1 d D . . . .
C14D C 0.1605(9) 0.5072(10) 0.2329(6) 0.176(9) Uani 1 1 d D . . . .
C201 C 0.6966(6) 0.4811(10) 0.3355(4) 0.088(4) Uani 1 1 d . . . . .
H20E H 0.663180 0.485123 0.323002 0.106 Uiso 1 1 calc R U . . .
H20F H 0.692979 0.498608 0.357287 0.106 Uiso 1 1 calc R U . . .
C13D C 0.3203(7) 0.6344(16) 0.1503(6) 0.149(4) Uani 1 1 d D . . . .
C1B C 0.8462(7) 0.1960(8) 0.4213(6) 0.136(8) Uiso 1 1 d D . . . .
N5D N 0.1720(6) 0.5716(10) 0.2371(3) 0.143(5) Uani 1 1 d D . . . .
H5D H 0.198877 0.588474 0.228720 0.172 Uiso 1 1 calc R U . . .
Se1C Se -0.02420(15) 0.5508(3) 0.21348(9) 0.248(3) Uani 1 1 d . . . . .
N12C N 0.3509(3) 0.5329(6) 0.4657(2) 0.136(3) Uani 1 1 d G U . . .
C99C C 0.3207(4) 0.5776(6) 0.4810(3) 0.136(3) Uani 1 1 d G U . . .
C98C C 0.2774(4) 0.5559(7) 0.4950(3) 0.136(3) Uani 1 1 d G U . . .
H98C H 0.256737 0.586456 0.505452 0.164 Uiso 1 1 calc R U . . .
C97C C 0.2642(3) 0.4896(7) 0.4938(2) 0.136(3) Uani 1 1 d G U . . .
C96C C 0.2943(3) 0.4450(6) 0.47849(17) 0.136(3) Uani 1 1 d G U . . .
C111 C 0.3377(3) 0.4666(6) 0.46446(17) 0.136(3) Uani 1 1 d G U . . .
C92C C 0.3679(3) 0.4220(7) 0.4492(2) 0.136(3) Uani 1 1 d G U . . .
C93C C 0.3547(4) 0.3557(7) 0.4479(3) 0.136(3) Uani 1 1 d G U . . .
C94C C 0.3113(5) 0.3340(6) 0.4620(3) 0.136(3) Uani 1 1 d G U . . .
H94C H 0.302289 0.288699 0.461117 0.164 Uiso 1 1 calc R U . . .
C95C C 0.2811(4) 0.3787(6) 0.4772(3) 0.136(3) Uani 1 1 d G U . . .
H95C H 0.251485 0.363872 0.486836 0.164 Uiso 1 1 calc R U . . .
O5D O 0.0845(8) 0.7767(13) 0.1852(6) 0.181(8) Uani 1 1 d . . . . .
C16D C 0.3288(8) 0.4641(9) 0.2568(5) 0.130(7) Uani 1 1 d D . . . .
C11B C 0.8001(6) 0.4868(9) 0.3927(4) 0.123(6) Uani 1 1 d D . . . .
C2D C 0.0948(5) 0.7847(5) 0.0723(3) 0.304(8) Uiso 1 1 d D . . . .
C12B C 0.8868(6) 0.2621(6) 0.3212(7) 0.156(8) Uani 1 1 d D . . . .
Se1A Se 1.02667(10) 0.4421(3) 0.28491(7) 0.1807(16) Uani 1 1 d . . . . .
C2B C 0.8992(10) 0.1961(11) 0.4122(6) 0.165(10) Uiso 1 1 d D . . . .
C3B C 0.9345(11) 0.2106(14) 0.4431(7) 0.191(12) Uiso 1 1 d D . . . .
C9B C 0.9222(9) 0.2726(12) 0.4610(6) 0.142(8) Uiso 1 1 d D . . . .
C6B C 0.9244(8) 0.1408(11) 0.3948(5) 0.122(7) Uiso 1 1 d D . . . .
C7B C 0.9813(10) 0.1586(16) 0.4056(8) 0.193(12) Uiso 1 1 d D . . . .
O2B O 0.9084(6) 0.2623(8) 0.3988(4) 0.135(5) Uiso 1 1 d D . . . .
O3B O 0.9747(10) 0.3278(13) 0.3944(6) 0.215(9) Uiso 1 1 d D . . . .
C8B C 0.9417(13) 0.1429(18) 0.4599(8) 0.188(11) Uiso 1 1 d . . . . .
C5B C 0.9608(10) 0.2711(19) 0.3993(7) 0.189(12) Uiso 1 1 d D . . . .
C4B C 0.9825(11) 0.2237(13) 0.4247(7) 0.177(10) Uiso 1 1 d D . . . .
C2SE C -0.0519(15) 0.648(2) 0.2189(9) 0.206(13) Uiso 1 1 d . . . . .
C24D C 0.5416(10) 0.4521(9) 0.4670(6) 0.152(9) Uiso 1 1 d D . . . .
C4D C 0.0117(9) 0.7914(9) 0.0836(5) 0.304(8) Uiso 1 1 d D . . . .
C5D C 0.0086(8) 0.7599(19) 0.0510(5) 0.304(8) Uiso 1 1 d D . . . .
O2D O 0.0827(8) 0.7392(6) 0.0981(3) 0.304(8) Uiso 1 1 d D . . . .
C7D C 0.0313(8) 0.7398(6) 0.1069(3) 0.304(8) Uiso 1 1 d D . . . .
O3D O 0.0166(10) 0.7033(9) 0.1284(4) 0.304(8) Uiso 1 1 d D . . . .
C1SE C 1.0566(11) 0.3505(15) 0.2696(7) 0.163(10) Uiso 1 1 d . . . . .
C3D C 0.0567(9) 0.8397(8) 0.0803(9) 0.304(8) Uiso 1 1 d D . . . .
C10B C 1.0361(12) 0.2338(16) 0.4384(7) 0.169(10) Uiso 1 1 d . . . . .
C6D C 0.0652(8) 0.743(2) 0.0462(8) 0.304(8) Uiso 1 1 d D . . . .
Cl1_1 Cl 0.0422(5) 0.6848(5) 0.3650(4) 0.311(7) Uiso 1 1 d D . . . .
Cl2_1 Cl 0.1161(4) 0.7745(6) 0.3954(3) 0.280(6) Uiso 1 1 d D . . . .
Cl3_1 Cl 0.0446(5) 0.8204(5) 0.3445(3) 0.267(5) Uiso 1 1 d D . . . .
C1CL_1 C 0.0814(3) 0.7533(5) 0.3594(2) 0.160(9) Uiso 1 1 d D . . . .
Cl3_2 Cl -0.0292(7) 0.8208(8) 0.2270(3) 0.344(8) Uiso 1 1 d D . . . .
C1CL_2 C -0.0299(5) 0.8223(6) 0.1850(3) 0.211(14) Uiso 1 1 d D . . . .
Cl2_2 Cl -0.0204(6) 0.9028(7) 0.1714(3) 0.338(8) Uiso 1 1 d D . . . .
Cl1_2 Cl -0.0876(7) 0.7902(9) 0.1677(4) 0.398(11) Uiso 1 1 d D . . . .
Cl1_3 Cl 0.5527(5) 0.7974(7) 0.1642(2) 0.291(6) Uiso 1 1 d D . . . .
Cl2_3 Cl 0.4800(5) 0.7358(9) 0.1185(3) 0.371(9) Uiso 1 1 d D . . . .
C1CL_3 C 0.5447(4) 0.7541(5) 0.1278(3) 0.151(8) Uiso 1 1 d D . . . .
Cl3_3 Cl 0.5695(6) 0.7994(9) 0.0968(3) 0.353(9) Uiso 1 1 d D . . . .
Cl2_4 Cl 0.2459(4) 0.3011(6) 0.0568(2) 0.247(5) Uiso 1 1 d D . . . .
Cl3_4 Cl 0.2614(5) 0.2615(6) 0.1230(2) 0.276(6) Uiso 1 1 d D . . . .
Cl1_4 Cl 0.3181(5) 0.3710(7) 0.0997(3) 0.340(8) Uiso 1 1 d D . . . .
C1CL_4 C 0.2599(4) 0.3282(5) 0.0963(2) 0.29(2) Uiso 1 1 d D . . . .
Cl3_5 Cl 0.4313(4) 0.3072(7) 0.2364(3) 0.308(7) Uiso 1 1 d D . . . .
Cl2_5 Cl 0.3603(5) 0.2390(7) 0.1920(2) 0.270(5) Uiso 1 1 d D . . . .
Cl1_5 Cl 0.3501(5) 0.2295(7) 0.2601(2) 0.298(6) Uiso 1 1 d D . . . .
C1CL_5 C 0.3680(4) 0.2804(5) 0.2289(2) 0.130(7) Uiso 1 1 d D . . . .
Cl3_6 Cl 0.5724(3) 0.6966(5) 0.2616(2) 0.209(4) Uiso 1 1 d D . . . .
Cl2_6 Cl 0.6468(4) 0.7508(6) 0.30864(17) 0.241(4) Uiso 1 1 d D . . . .
Cl1_6 Cl 0.6590(4) 0.7685(6) 0.2412(2) 0.270(5) Uiso 1 1 d D . . . .
C1CL_6 C 0.6372(3) 0.7155(4) 0.27036(18) 0.221(15) Uiso 1 1 d D . . . .
Cl3_7 Cl 0.4569(11) 0.2099(15) 0.3438(4) 0.549(12) Uiso 1 1 d D . . . .
Cl2_7 Cl 0.5297(9) 0.2891(12) 0.3820(7) 0.549(12) Uiso 1 1 d D . . . .
C1CL_7 C 0.4699(7) 0.2498(9) 0.3808(4) 0.549(12) Uiso 1 1 d D . . . .
Cl1_7 Cl 0.4678(11) 0.1936(13) 0.4125(5) 0.549(12) Uiso 1 1 d D . . . .
Cl1_8 Cl 0.6822(3) 0.6371(4) 0.40233(18) 0.190(3) Uiso 1 1 d D . . . .
Cl2_8 Cl 0.7391(3) 0.7456(4) 0.37817(17) 0.216(4) Uiso 1 1 d D . . . .
Cl3_8 Cl 0.7586(3) 0.7034(5) 0.44383(15) 0.221(4) Uiso 1 1 d D . . . .
C1CL_8 C 0.7413(2) 0.6780(4) 0.40441(15) 0.123(7) Uiso 1 1 d D . . . .
Cl3_9 Cl 0.7560(4) 0.0198(6) 0.4483(3) 0.264(5) Uiso 1 1 d D . . . .
Cl2_9 Cl 0.7842(5) -0.0610(7) 0.3957(2) 0.286(6) Uiso 1 1 d D . . . .
Cl1_9 Cl 0.8604(3) -0.0234(8) 0.4457(3) 0.302(6) Uiso 1 1 d D . . . .
C1CL_9 C 0.8045(3) 0.0009(5) 0.4231(2) 0.194(12) Uiso 1 1 d D . . . .
C1CL_10 C 0.4280(3) 0.9146(5) 0.3965(2) 0.170(10) Uiso 1 1 d D . . . .
Cl2_10 Cl 0.4615(4) 0.9739(7) 0.4202(3) 0.277(5) Uiso 1 1 d D . . . .
Cl1_10 Cl 0.3625(3) 0.9334(7) 0.3924(3) 0.272(5) Uiso 1 1 d D . . . .
Cl3_10 Cl 0.4527(4) 0.9087(8) 0.3588(2) 0.291(6) Uiso 1 1 d D . . . .
C1CL_11 C 0.6793(4) 0.0431(5) 0.2567(2) 0.313(4) Uiso 1 1 d D . . . .
Cl1_11 Cl 0.6523(5) 0.0482(8) 0.2937(3) 0.313(4) Uiso 1 1 d D . . . .
Cl2_11 Cl 0.6435(5) -0.0100(8) 0.2306(3) 0.313(4) Uiso 1 1 d D . . . .
Cl3_11 Cl 0.7431(4) 0.0167(9) 0.2619(3) 0.313(4) Uiso 1 1 d D . . . .
C1CL_12 C 0.3150(4) 0.9793(6) 0.2264(3) 0.27(2) Uiso 1 1 d D . . . .
Cl1_12 Cl 0.3598(5) 0.9997(13) 0.2581(4) 0.423(12) Uiso 1 1 d D . . . .
Cl2_12 Cl 0.3209(6) 1.0325(10) 0.1938(3) 0.375(10) Uiso 1 1 d D . . . .
Cl3_12 Cl 0.2528(4) 0.9822(7) 0.2390(3) 0.266(5) Uiso 1 1 d D . . . .
C1CL_13 C 0.5799(5) 0.0770(7) 0.1282(3) 0.39(4) Uiso 1 1 d D . . . .
Cl1_13 Cl 0.6235(5) 0.0622(10) 0.0992(4) 0.357(9) Uiso 1 1 d D . . . .
Cl2_13 Cl 0.5188(5) 0.0931(10) 0.1099(4) 0.370(9) Uiso 1 1 d D . . . .
Cl3_13 Cl 0.5780(7) 0.0098(10) 0.1545(4) 0.398(11) Uiso 1 1 d D . . . .
C1CL_14 C 0.9251(5) 0.2512(6) 0.1332(3) 0.31(2) Uiso 1 1 d D . . . .
Cl1_14 Cl 0.9544(5) 0.3270(5) 0.1260(3) 0.275(5) Uiso 1 1 d D . . . .
Cl2_14 Cl 0.9673(8) 0.1995(7) 0.1560(4) 0.410(11) Uiso 1 1 d D . . . .
Cl3_14 Cl 0.9042(9) 0.2131(8) 0.0969(4) 0.484(15) Uiso 1 1 d D . . . .
C1CL_15 C 0.8175(5) 0.6929(6) 0.0729(3) 0.234(16) Uiso 1 1 d D . . . .
Cl1_15 Cl 0.8743(7) 0.6511(9) 0.0849(4) 0.431(12) Uiso 1 1 d D . . . .
Cl2_15 Cl 0.8227(8) 0.7321(10) 0.0359(3) 0.396(10) Uiso 1 1 d D . . . .
Cl3_15 Cl 0.8023(6) 0.7502(8) 0.1021(3) 0.344(8) Uiso 1 1 d D . . . .
O1I_16 O 0.5800(6) 0.7956(8) 0.4442(4) 0.140(5) Uiso 1 1 d D . . . .
C1I_16 C 0.6272(6) 0.7818(9) 0.4339(5) 0.124(7) Uiso 1 1 d D . . . .
C2I_16 C 0.6503(10) 0.8463(9) 0.4311(4) 0.170(10) Uiso 1 1 d D . . . .
C3I_16 C 0.6493(9) 0.8953(10) 0.4582(5) 0.128(7) Uiso 1 1 d D . . . .
C4I_16 C 0.6330(10) 0.8730(14) 0.3984(5) 0.160(9) Uiso 1 1 d D . . . .
O1I_17 O 0.2198(6) 0.4700(8) 0.5051(4) 0.139(5) Uiso 1 1 d D . . . .
C1I_17 C 0.1882(6) 0.5130(9) 0.5194(5) 0.128(7) Uiso 1 1 d D . . . .
C2I_17 C 0.1405(7) 0.4790(11) 0.5236(6) 0.159(9) Uiso 1 1 d D . . . .
C3I_17 C 0.1028(11) 0.5228(15) 0.5389(7) 0.195(12) Uiso 1 1 d D . . . .
C4I_17 C 0.1210(16) 0.4377(18) 0.4952(7) 0.248(17) Uiso 1 1 d D . . . .
O1I_18 O 0.2242(6) 0.7799(8) 0.4381(4) 0.148(5) Uiso 1 1 d D . . . .
C1I_18 C 0.2438(10) 0.8377(11) 0.4507(7) 0.204(13) Uiso 1 1 d D . . . .
C2I_18 C 0.2095(11) 0.8739(11) 0.4700(6) 0.205(13) Uiso 1 1 d D . . . .
C3I_18 C 0.2143(12) 0.8366(15) 0.5013(6) 0.180(11) Uiso 1 1 d D . . . .
C4I_18 C 0.2310(12) 0.9428(12) 0.4731(8) 0.188(11) Uiso 1 1 d D . . . .
O1I_19 O 0.4494(7) 0.8335(11) 0.2880(5) 0.192(5) Uiso 1 1 d D . . . .
C1I_19 C 0.4967(8) 0.8229(13) 0.2770(8) 0.192(5) Uiso 1 1 d D . . . .
C2I_19 C 0.5318(10) 0.8771(11) 0.2736(5) 0.192(5) Uiso 1 1 d D . . . .
C3I_19 C 0.5296(13) 0.9287(14) 0.2995(6) 0.192(5) Uiso 1 1 d D . . . .
C4I_19 C 0.5041(12) 0.8984(17) 0.2424(6) 0.192(5) Uiso 1 1 d D . . . .
O1I_20 O 0.1135(6) 0.4640(8) 0.3553(4) 0.138(5) Uiso 1 1 d D . . . .
C1I_20 C 0.0794(8) 0.5001(9) 0.3714(5) 0.148(8) Uiso 1 1 d D . . . .
C2I_20 C 0.0532(8) 0.4487(11) 0.3878(5) 0.167(10) Uiso 1 1 d D . . . .
C3I_20 C 0.0837(10) 0.4042(12) 0.4109(6) 0.158(9) Uiso 1 1 d D . . . .
C4I_20 C 0.0101(9) 0.4738(15) 0.4065(6) 0.175(10) Uiso 1 1 d D . . . .
O1I_21 O 0.1175(9) 0.8439(11) 0.2727(6) 0.201(6) Uiso 1 1 d D . . . .
C1I_21 C 0.1405(11) 0.9041(11) 0.2777(8) 0.201(6) Uiso 1 1 d D . . . .
C2I_21 C 0.1082(12) 0.9575(14) 0.2872(7) 0.201(6) Uiso 1 1 d D . . . .
C3I_21 C 0.1106(14) 1.0046(17) 0.2594(7) 0.201(6) Uiso 1 1 d D . . . .
O1I_22 O 0.3487(7) 0.8723(10) 0.1308(4) 0.163(6) Uiso 1 1 d D . . . .
C1I_22 C 0.3933(8) 0.8555(11) 0.1178(8) 0.200(13) Uiso 1 1 d D . . . .
C2I_22 C 0.4069(13) 0.9241(12) 0.1136(5) 0.201(13) Uiso 1 1 d D . . . .
C3I_22 C 0.4021(12) 0.9320(16) 0.0776(5) 0.179(10) Uiso 1 1 d D . . . .
C4I_22 C 0.431(2) 0.982(2) 0.1319(14) 0.40(4) Uiso 1 1 d D . . . .
O1I_23 O 0.4232(7) 0.2029(11) 0.0613(5) 0.206(6) Uiso 1 1 d D . . . .
C1I_23 C 0.3722(7) 0.1941(11) 0.0649(9) 0.206(6) Uiso 1 1 d D . . . .
C2I_23 C 0.3483(9) 0.1304(12) 0.0685(6) 0.206(6) Uiso 1 1 d D . . . .
C3I_23 C 0.3814(11) 0.1222(17) 0.0994(6) 0.206(6) Uiso 1 1 d D . . . .
C4I_23 C 0.3676(14) 0.0839(16) 0.0439(7) 0.206(6) Uiso 1 1 d D . . . .
O1I_24 O 0.7835(7) 0.5339(9) -0.0079(4) 0.157(6) Uiso 1 1 d D . . . .
C1I_24 C 0.8189(8) 0.4902(11) -0.0178(7) 0.167(10) Uiso 1 1 d D . . . .
C2I_24 C 0.8613(8) 0.5267(13) -0.0294(6) 0.170(10) Uiso 1 1 d D . . . .
C3I_24 C 0.8910(11) 0.5504(16) 0.0007(6) 0.188(12) Uiso 1 1 d D . . . .
C4I_24 C 0.9004(11) 0.4846(17) -0.0446(8) 0.216(14) Uiso 1 1 d D . . . .
O1I_25 O 0.7756(9) 0.2088(10) 0.0625(8) 0.282(14) Uiso 1 1 d D . . . .
C1I_25 C 0.7538(11) 0.1485(10) 0.0561(8) 0.184(11) Uiso 1 1 d D . . . .
O1I_26 O 0.5655(9) 0.1614(15) 0.2109(7) 0.246(8) Uiso 1 1 d D . . . .
C1I_26 C 0.5157(10) 0.1594(15) 0.2186(10) 0.246(8) Uiso 1 1 d D . . . .
C2I_26 C 0.5017(17) 0.0906(15) 0.2211(11) 0.246(8) Uiso 1 1 d D . . . .
C3I_26 C 0.4471(17) 0.096(2) 0.2457(11) 0.246(8) Uiso 1 1 d . . . . .
O1I_27 O 0.8896(8) 0.5138(11) 0.1403(6) 0.276(9) Uiso 1 1 d D . . . .
C1I_27 C 0.9145(14) 0.4649(12) 0.1251(8) 0.276(9) Uiso 1 1 d D . . . .
C2I_27 C 0.9409(12) 0.5116(12) 0.1059(8) 0.276(9) Uiso 1 1 d D . . . .
C3I_27 C 0.9728(15) 0.4831(19) 0.0807(8) 0.276(9) Uiso 1 1 d D . . . .
C4I_27 C 0.9615(16) 0.5770(15) 0.1182(10) 0.276(9) Uiso 1 1 d D . . . .
O1I_28 O 0.8819(11) 0.1588(11) 0.2296(7) 0.242(8) Uiso 1 1 d D . . . .
C1I_28 C 0.8719(11) 0.0954(11) 0.2384(9) 0.242(8) Uiso 1 1 d D . . . .
C2I_28 C 0.9095(13) 0.0434(14) 0.2364(7) 0.242(8) Uiso 1 1 d D . . . .
C3I_28 C 0.9160(16) 0.022(2) 0.2024(8) 0.242(8) Uiso 1 1 d D . . . .
O1I_29 O 0.6524(7) 0.1313(11) 0.3717(5) 0.174(7) Uiso 1 1 d D . . . .
C1I_29 C 0.6022(7) 0.1463(12) 0.3756(7) 0.166(10) Uiso 1 1 d D . . . .
C2I_29 C 0.5683(11) 0.0932(12) 0.3835(6) 0.206(13) Uiso 1 1 d D . . . .
C3I_29 C 0.5713(19) 0.061(2) 0.4162(7) 0.27(2) Uiso 1 1 d D . . . .
C4I_29 C 0.5761(13) 0.0431(14) 0.3577(7) 0.189(12) Uiso 1 1 d D . . . .
C1CL_30 C 0.2072(7) 0.2744(9) 0.4157(4) 0.495(9) Uiso 1 1 d D . . . .
Cl1_30 Cl 0.1759(8) 0.2619(16) 0.4509(4) 0.495(9) Uiso 1 1 d D . . . .
Cl2_30 Cl 0.1661(8) 0.2564(16) 0.3818(4) 0.495(9) Uiso 1 1 d D . . . .
Cl3_30 Cl 0.2628(6) 0.2263(15) 0.4161(6) 0.495(9) Uiso 1 1 d D . . . .
C1CL_31 C 0.2040(6) 0.9898(9) 0.0667(4) 0.39(4) Uiso 1 1 d D . . . .
Cl1_31 Cl 0.2309(8) 1.0482(13) 0.0938(4) 0.463(14) Uiso 1 1 d D . . . .
Cl2_31 Cl 0.2448(7) 0.9747(16) 0.0361(6) 0.58(2) Uiso 1 1 d D . . . .
Cl3_31 Cl 0.1439(5) 1.0163(13) 0.0504(5) 0.414(12) Uiso 1 1 d D . . . .
C1CL_32 C 1.0335(7) 0.1857(9) 0.3165(4) 0.259(19) Uiso 1 1 d D . . . .
Cl1_32 Cl 1.0833(10) 0.2303(11) 0.3368(5) 0.513(17) Uiso 1 1 d D . . . .
Cl2_32 Cl 1.0416(11) 0.1828(14) 0.2753(4) 0.511(18) Uiso 1 1 d D . . . .
Cl3_32 Cl 1.0303(15) 0.1058(11) 0.3323(6) 0.76(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5B H5B 0.8800 . ?
N5B C14B 1.350(3) . ?
N5B C33A 1.448(3) . ?
O5B C12B 1.250(3) . ?
C13B N4B 1.33(2) . ?
C13B O6B 1.249(3) . ?
C13B C26A 1.499(3) . ?
N9D H9D 0.8800 . ?
N9D C18D 1.476(3) . ?
N9D C198 1.351(3) . ?
N10B H10B 0.8800 . ?
N10B C75A 1.449(3) . ?
N10B C19B 1.350(3) . ?
O3A H3A 0.8400 . ?
O3A C89A 1.34(2) . ?
N4B H4B 0.8800 . ?
N4B C201 1.42(2) . ?
C14B O7B 1.263(18) . ?
C14B C32A 1.500(3) . ?
O17D C23D 1.18(2) . ?
O17D C24D 1.480(3) . ?
N6B H6B 0.8800 . ?
N6B C42A 1.329(17) . ?
N6B C15B 1.32(3) . ?
N12A C100 1.3900 . ?
N12A C101 1.3900 . ?
C100 C99A 1.3900 . ?
C100 C22B 1.500(3) . ?
C99A H99A 0.9500 . ?
C99A C98A 1.3900 . ?
C98A C97A 1.3900 . ?
C98A O1I_24 1.44(2) . ?
C97A C101 1.3900 . ?
C97A C96A 1.3900 . ?
C101 C93A 1.3900 . ?
C93A C94A 1.3900 . ?
C93A N12B 1.47(2) . ?
C94A H94A 0.9500 . ?
C94A C95A 1.3900 . ?
C95A H95A 0.9500 . ?
C95A C96A 1.3900 . ?
C96A H96A 0.9500 . ?
N5C C40C 1.3900 . ?
N5C C41C 1.3900 . ?
C40C C39C 1.3900 . ?
C40C C15D 1.500(3) . ?
C39C H39C 0.9500 . ?
C39C C38C 1.3900 . ?
C38C C37C 1.3900 . ?
C38C O1I_21 1.41(2) . ?
C37C C41C 1.3900 . ?
C37C C36C 1.3900 . ?
C41C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C N5D 1.449(3) . ?
C34C H34C 0.9500 . ?
C34C C35C 1.3900 . ?
C35C H35C 0.9500 . ?
C35C C36C 1.3900 . ?
C36C H36C 0.9500 . ?
C199 H19A 0.9900 . ?
C199 H19B 0.9900 . ?
C199 N4D 1.40(2) . ?
C199 C28C 1.51(3) . ?
O12B C19B 1.27(2) . ?
O13B C20B 1.249(3) . ?
N6C C49C 1.3900 . ?
N6C C50C 1.3900 . ?
C49C C48C 1.3900 . ?
C49C C16D 1.480(3) . ?
C48C H48C 0.9500 . ?
C48C C47C 1.3900 . ?
C47C C46C 1.3900 . ?
C47C O2C 1.323(18) . ?
C46C C50C 1.3900 . ?
C46C C45C 1.3900 . ?
C50C C42C 1.3900 . ?
C42C C43C 1.3900 . ?
C42C N6D 1.451(3) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.3900 . ?
C44C H44C 0.9500 . ?
C44C C45C 1.3900 . ?
C45C H45C 0.9500 . ?
N3A C26A 1.3900 . ?
N3A C27A 1.3900 . ?
C26A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C24A O1I_29 1.35(2) . ?
C23A C27A 1.3900 . ?
C23A C22A 1.3900 . ?
C27A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A N3B 1.451(3) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
O11B C18B 1.252(3) . ?
O2A H2A 0.8400 . ?
O2A C47A 1.370(16) . ?
C18D O11D 1.245(3) . ?
C18D C67C 1.496(3) . ?
O8B C15B 1.251(3) . ?
O4B C11B 1.26(2) . ?
N2C C17C 1.3900 . ?
N2C C18C 1.3900 . ?
C17C C16C 1.3900 . ?
C17C C12D 1.42(4) . ?
C16C H16C 0.9500 . ?
C16C C15C 1.3900 . ?
C15C C14C 1.3900 . ?
C15C Se1C 1.971(13) . ?
C14C C18C 1.3900 . ?
C14C C13C 1.3900 . ?
C18C C10C 1.3900 . ?
C10C C11C 1.3900 . ?
C10C N2D 1.34(2) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.3900 . ?
C12C H12C 0.9500 . ?
C12C C13C 1.3900 . ?
C13C H13C 0.9500 . ?
O9D C16D 1.251(3) . ?
O16B C23B 1.39(2) . ?
N11C C90C 1.3900 . ?
N11C C91C 1.3900 . ?
C90C C89C 1.3900 . ?
C90C C21D 1.480(3) . ?
C89C H89C 0.9500 . ?
C89C C88C 1.3900 . ?
C88C C87C 1.3900 . ?
C88C O3C 1.446(17) . ?
C87C C91C 1.3900 . ?
C87C C86C 1.3900 . ?
C91C C83C 1.3900 . ?
C83C C84C 1.3900 . ?
C83C N11D 1.252(3) . ?
C84C H84C 0.9500 . ?
C84C C85C 1.3900 . ?
C85C H85C 0.9500 . ?
C85C C86C 1.3900 . ?
C86C H86C 0.9500 . ?
N11A C91A 1.3900 . ?
N11A C92A 1.3900 . ?
C91A C90A 1.3900 . ?
C91A C21B 1.32(3) . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A C88A 1.3900 . ?
C88A C92A 1.3900 . ?
C88A C87A 1.3900 . ?
C92A C84A 1.3900 . ?
C84A C85A 1.3900 . ?
C84A N11B 1.450(3) . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
N11D H11D 0.8800 . ?
N11D C20D 1.300(2) . ?
C19D O12D 1.25(2) . ?
C19D N10D 1.350(3) . ?
C19D C73C 1.481(3) . ?
C16B C49A 1.34(2) . ?
C16B N7B 1.40(3) . ?
C16B O9B 1.249(3) . ?
O14D C21D 1.20(2) . ?
N8B H8B 0.8800 . ?
N8B C60A 1.348(3) . ?
N8B C17B 1.348(3) . ?
N12D H12D 0.8800 . ?
N12D C21D 1.450(3) . ?
N12D C92C 1.393(18) . ?
O7D C14D 1.24(2) . ?
O15B C22B 1.26(2) . ?
C22B N13B 1.350(3) . ?
O10B C17B 1.29(2) . ?
N6A C49A 1.3900 . ?
N6A C50A 1.3900 . ?
C49A C48A 1.3900 . ?
C48A H48A 0.9500 . ?
C48A C47A 1.3900 . ?
C47A C46A 1.3900 . ?
C46A C50A 1.3900 . ?
C46A C45A 1.3900 . ?
C50A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
O3C H3C 0.8400 . ?
N7C C58C 1.3900 . ?
N7C C59C 1.3900 . ?
C58C C57C 1.3900 . ?
C58C C17D 1.500(3) . ?
C57C H57C 0.9500 . ?
C57C C56C 1.3900 . ?
C56C C55C 1.3900 . ?
C56C O1I_20 1.428(17) . ?
C55C C59C 1.3900 . ?
C55C C54C 1.3900 . ?
C59C C51C 1.3900 . ?
C51C C52C 1.3900 . ?
C51C N7D 1.357(18) . ?
C52C H52C 0.9500 . ?
C52C C53C 1.3900 . ?
C53C H53C 0.9500 . ?
C53C C54C 1.3900 . ?
C54C H54C 0.9500 . ?
N13A C109 1.3900 . ?
N13A C110 1.3900 . ?
C109 C108 1.3900 . ?
C109 C23B 1.34(3) . ?
C108 H108 0.9500 . ?
C108 C107 1.3900 . ?
C107 C106 1.3900 . ?
C107 O1I_23 1.35(2) . ?
C106 C110 1.3900 . ?
C106 C105 1.3900 . ?
C110 C102 1.3900 . ?
C102 C103 1.3900 . ?
C102 N13B 1.450(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
N10A C82A 1.3900 . ?
N10A C83A 1.3900 . ?
C82A C81A 1.3900 . ?
C82A C20B 1.499(3) . ?
C81A C80A 1.3900 . ?
C80A C79A 1.3900 . ?
C80A O1I_25 1.465(18) . ?
C79A C83A 1.3900 . ?
C79A C78A 1.3900 . ?
C83A C75A 1.3900 . ?
C75A C76A 1.3900 . ?
C76A H76A 0.9500 . ?
C76A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
N10C C81C 1.3900 . ?
N10C C82C 1.3900 . ?
C81C C80C 1.3900 . ?
C81C C20D 1.500(3) . ?
C80C H80C 0.9500 . ?
C80C C79C 1.3900 . ?
C79C C78C 1.3900 . ?
C79C O1I_18 1.373(18) . ?
C78C C82C 1.3900 . ?
C78C C77C 1.3900 . ?
C82C C74C 1.3900 . ?
C74C C75C 1.3900 . ?
C74C N10D 1.33(2) . ?
C75C H75C 0.9500 . ?
C75C C76C 1.3900 . ?
C76C H76C 0.9500 . ?
C76C C77C 1.3900 . ?
C77C H77C 0.9500 . ?
N3C C26C 1.3900 . ?
N3C C27C 1.3900 . ?
C26C C25C 1.3900 . ?
C26C C13D 1.48(3) . ?
C25C H25C 0.9500 . ?
C25C C24C 1.3900 . ?
C24C C23C 1.3900 . ?
C24C O1I_22 1.55(2) . ?
C23C C27C 1.3900 . ?
C23C C22C 1.3900 . ?
C27C C19C 1.3900 . ?
C19C C20C 1.3900 . ?
C19C N3D 1.450(3) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.3900 . ?
C21C H21C 0.9500 . ?
C21C C22C 1.3900 . ?
C22C H22C 0.9500 . ?
C15B C40A 1.45(3) . ?
O6D C13D 1.252(3) . ?
N11B H11B 0.8800 . ?
N11B C20B 1.349(3) . ?
N13D H13D 0.8800 . ?
N13D C22D 1.350(3) . ?
N13D C112 1.37(2) . ?
O15D C22D 1.22(3) . ?
O16D C23D 1.24(2) . ?
N3D H3D 0.8800 . ?
N3D C12D 1.57(4) . ?
N13B H13B 0.8800 . ?
N7A C58A 1.3900 . ?
N7A C59A 1.3900 . ?
C58A C57A 1.3900 . ?
C58A C17B 1.499(3) . ?
C57A C56A 1.3900 . ?
C56A C55A 1.3900 . ?
C56A O1I_27 1.352(3) . ?
C55A C59A 1.3900 . ?
C55A C54A 1.3900 . ?
C59A C51A 1.3900 . ?
C51A C52A 1.3900 . ?
C51A N7B 1.44(2) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C73A C72A 1.3900 . ?
C73A N9A 1.3900 . ?
C73A C19B 1.49(3) . ?
C72A H72A 0.9500 . ?
C72A C71A 1.3900 . ?
C71A H71A 0.9500 . ?
C71A C70A 1.3900 . ?
C70A H70A 0.9500 . ?
C70A C69A 1.3900 . ?
C69A N9A 1.3900 . ?
C69A C200 1.52(2) . ?
N1C C8C 1.3900 . ?
N1C C9C 1.3900 . ?
C8C C7C 1.3900 . ?
C8C C11D 1.500(3) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.3900 . ?
C6C C5C 1.3900 . ?
C6C O1C 1.40(3) . ?
C5C C9C 1.3900 . ?
C5C C4C 1.3900 . ?
C9C C1C 1.3900 . ?
C1C C2C 1.3900 . ?
C1C N1D 1.403(3) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.3900 . ?
C3C H3CA 0.9500 . ?
C3C C4C 1.3900 . ?
C4C H4C 0.9500 . ?
N8A C67A 1.3900 . ?
N8A C68A 1.3900 . ?
C67A C66A 1.3900 . ?
C67A C18B 1.500(3) . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3900 . ?
C65A C64A 1.3900 . ?
C65A O1I_26 1.23(3) . ?
C64A C68A 1.3900 . ?
C64A C63A 1.3900 . ?
C68A C60A 1.3900 . ?
C60A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A H63A 0.9500 . ?
O13D C20D 1.251(3) . ?
O2C H2CA 0.8400 . ?
O14B C21B 1.249(3) . ?
N1A C8A 1.3900 . ?
N1A C9A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A C11B 1.500(3) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A O1A 1.341(17) . ?
C5A C9A 1.3900 . ?
C5A C4A 1.3900 . ?
C9A C1A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A N1B 1.400(3) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C198 H19C 0.9900 . ?
C198 H19D 0.9900 . ?
C198 C69C 1.41(2) . ?
O8D C15D 1.30(2) . ?
N12B H12B 0.8800 . ?
N12B C21B 1.31(3) . ?
C23B O17B 1.35(3) . ?
N8C C67C 1.3900 . ?
N8C C68C 1.3900 . ?
C67C C66C 1.3900 . ?
C66C H66C 0.9500 . ?
C66C C65C 1.3900 . ?
C65C C64C 1.3900 . ?
C65C O1I_19 1.47(2) . ?
C64C C68C 1.3900 . ?
C64C C63C 1.3900 . ?
C68C C60C 1.3900 . ?
C60C C61C 1.3900 . ?
C60C N8D 1.452(3) . ?
C61C H61C 0.9500 . ?
C61C C62C 1.3900 . ?
C62C H62C 0.9500 . ?
C62C C63C 1.3900 . ?
C63C H63C 0.9500 . ?
N7B H7B 0.8800 . ?
N2A C17A 1.3900 . ?
N2A C18A 1.3900 . ?
C17A C16A 1.3900 . ?
C17A C12B 1.499(3) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.3900 . ?
C15A C14A 1.3900 . ?
C15A Se1A 1.940(9) . ?
C14A C18A 1.3900 . ?
C14A C13A 1.3900 . ?
C18A C10A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A N2B 1.451(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
N4D H4D 0.8800 . ?
N4D C13D 1.27(3) . ?
N2D H2D 0.8800 . ?
N2D C11D 1.350(3) . ?
N7D H7D 0.8800 . ?
N7D C16D 1.32(3) . ?
N10D H10D 0.8800 . ?
N5A C40A 1.3900 . ?
N5A C41A 1.3900 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9500 . ?
C39A C38A 1.3900 . ?
C38A C37A 1.3900 . ?
C38A O1I_28 1.24(3) . ?
C37A C41A 1.3900 . ?
C37A C36A 1.3900 . ?
C41A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
N2B H2B 0.8800 . ?
N2B C11B 1.350(3) . ?
O1A H1A 0.8400 . ?
O17B C24B 1.480(3) . ?
C17D N8D 1.351(3) . ?
C17D O10D 1.25(2) . ?
N6D H6D 0.8800 . ?
N6D C15D 1.350(3) . ?
C12D O5D 1.20(4) . ?
N1D C1D 1.352(3) . ?
C22D C99C 1.42(3) . ?
C18B N9B 1.480(3) . ?
O1C H1C 0.8400 . ?
N13C C119 1.3900 . ?
N13C C120 1.3900 . ?
C119 C118 1.3900 . ?
C119 C23D 1.474(18) . ?
C118 H118 0.9500 . ?
C118 C117 1.3900 . ?
C117 C116 1.3900 . ?
C117 O1I_16 1.413(19) . ?
C116 C120 1.3900 . ?
C116 C115 1.3900 . ?
C120 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C115 1.3900 . ?
C115 H115 0.9500 . ?
N8D H8D 0.8800 . ?
C11D O4D 1.250(3) . ?
N3B H3B 0.8800 . ?
N3B C12B 1.350(3) . ?
N1B C1B 1.350(3) . ?
C73C C72C 1.3900 . ?
C73C N9C 1.3900 . ?
C72C H72C 0.9500 . ?
C72C C71C 1.3900 . ?
C71C H71C 0.9500 . ?
C71C C70C 1.3900 . ?
C70C H70C 0.9500 . ?
C70C C69C 1.3900 . ?
C69C N9C 1.3900 . ?
C200 H20B 0.9900 . ?
C200 H20D 0.9900 . ?
C200 N9B 1.42(2) . ?
N9B H9B 0.8800 . ?
C32C C31C 1.3900 . ?
C32C N4C 1.3900 . ?
C32C C14D 1.500(3) . ?
C31C H31C 0.9500 . ?
C31C C30C 1.3900 . ?
C30C H30C 0.9500 . ?
C30C C29C 1.3900 . ?
C29C H29C 0.9500 . ?
C29C C28C 1.3900 . ?
C28C N4C 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.3900 . ?
C30A C31A 1.3900 . ?
C29A H29A 0.9500 . ?
C29A C28A 1.3900 . ?
C28A N4A 1.3900 . ?
C28A C201 1.41(2) . ?
N4A C32A 1.3900 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C1D O1D 1.252(3) . ?
C1D C2D 1.511(3) . ?
O1B C1B 1.250(3) . ?
C14D N5D 1.350(3) . ?
C201 H20E 0.9900 . ?
C201 H20F 0.9900 . ?
C1B C2B 1.47(3) . ?
N5D H5D 0.8800 . ?
Se1C C2SE 2.12(4) . ?
N12C C99C 1.3900 . ?
N12C C111 1.3900 . ?
C99C C98C 1.3900 . ?
C98C H98C 0.9500 . ?
C98C C97C 1.3900 . ?
C97C C96C 1.3900 . ?
C97C O1I_17 1.350(17) . ?
C96C C111 1.3900 . ?
C96C C95C 1.3900 . ?
C111 C92C 1.3900 . ?
C92C C93C 1.3900 . ?
C93C C94C 1.3900 . ?
C94C H94C 0.9500 . ?
C94C C95C 1.3900 . ?
C95C H95C 0.9500 . ?
C2D O2D 1.471(3) . ?
C2D C3D 1.551(2) . ?
C2D C6D 1.541(2) . ?
Se1A C1SE 2.13(3) . ?
C2B C3B 1.56(2) . ?
C2B C6B 1.52(2) . ?
C2B O2B 1.48(2) . ?
C3B C9B 1.511(3) . ?
C3B C8B 1.55(4) . ?
C3B C4B 1.54(2) . ?
C6B C7B 1.57(2) . ?
C7B C4B 1.54(2) . ?
O2B C5B 1.38(2) . ?
O3B C5B 1.23(3) . ?
C5B C4B 1.51(2) . ?
C4B C10B 1.49(4) . ?
C4D C5D 1.506(2) . ?
C4D C7D 1.495(2) . ?
C4D C3D 1.551(2) . ?
C5D C6D 1.551(3) . ?
O2D C7D 1.425(2) . ?
C7D O3D 1.248(3) . ?
Cl1_1 C1CL_1 1.7550(14) . ?
Cl2_1 C1CL_1 1.7551(14) . ?
Cl3_1 C1CL_1 1.7551(14) . ?
Cl3_2 C1CL_2 1.7550(14) . ?
C1CL_2 Cl2_2 1.7551(14) . ?
C1CL_2 Cl1_2 1.7549(14) . ?
Cl1_3 C1CL_3 1.7549(14) . ?
Cl2_3 C1CL_3 1.7547(14) . ?
C1CL_3 Cl3_3 1.7548(14) . ?
Cl2_4 C1CL_4 1.7549(14) . ?
Cl3_4 C1CL_4 1.7550(14) . ?
Cl1_4 C1CL_4 1.7551(14) . ?
Cl3_5 C1CL_5 1.7550(14) . ?
Cl2_5 C1CL_5 1.7549(14) . ?
Cl1_5 C1CL_5 1.7550(14) . ?
Cl3_6 C1CL_6 1.7551(14) . ?
Cl2_6 C1CL_6 1.7550(14) . ?
Cl1_6 C1CL_6 1.7550(14) . ?
Cl3_7 C1CL_7 1.7550(14) . ?
Cl2_7 C1CL_7 1.7550(14) . ?
C1CL_7 Cl1_7 1.7550(14) . ?
Cl1_8 C1CL_8 1.7549(14) . ?
Cl2_8 C1CL_8 1.7550(14) . ?
Cl3_8 C1CL_8 1.7549(14) . ?
Cl3_9 C1CL_9 1.7550(14) . ?
Cl2_9 C1CL_9 1.7550(14) . ?
Cl1_9 C1CL_9 1.7550(14) . ?
C1CL_10 Cl2_10 1.7549(14) . ?
C1CL_10 Cl1_10 1.7549(14) . ?
C1CL_10 Cl3_10 1.7550(14) . ?
C1CL_11 Cl1_11 1.7549(14) . ?
C1CL_11 Cl2_11 1.7549(14) . ?
C1CL_11 Cl3_11 1.7549(14) . ?
C1CL_12 Cl1_12 1.7551(14) . ?
C1CL_12 Cl2_12 1.7551(14) . ?
C1CL_12 Cl3_12 1.7552(14) . ?
C1CL_13 Cl1_13 1.7550(14) . ?
C1CL_13 Cl2_13 1.7550(14) . ?
C1CL_13 Cl3_13 1.7550(14) . ?
C1CL_14 Cl1_14 1.7550(14) . ?
C1CL_14 Cl2_14 1.7551(14) . ?
C1CL_14 Cl3_14 1.7550(14) . ?
C1CL_15 Cl1_15 1.7549(14) . ?
C1CL_15 Cl2_15 1.7550(14) . ?
C1CL_15 Cl3_15 1.7550(14) . ?
O1I_16 C1I_16 1.3700(14) . ?
C1I_16 C2I_16 1.4502(14) . ?
C2I_16 C3I_16 1.5102(14) . ?
C2I_16 C4I_16 1.5101(14) . ?
O1I_17 C1I_17 1.3700(14) . ?
C1I_17 C2I_17 1.4501(14) . ?
C2I_17 C3I_17 1.5100(14) . ?
C2I_17 C4I_17 1.5101(14) . ?
O1I_18 C1I_18 1.3701(14) . ?
C1I_18 C2I_18 1.4501(14) . ?
C2I_18 C3I_18 1.5101(14) . ?
C2I_18 C4I_18 1.5100(14) . ?
O1I_19 C1I_19 1.3701(14) . ?
C1I_19 C2I_19 1.4501(14) . ?
C2I_19 C3I_19 1.5100(14) . ?
C2I_19 C4I_19 1.5099(14) . ?
O1I_20 C1I_20 1.3702(14) . ?
C1I_20 C2I_20 1.4502(14) . ?
C2I_20 C3I_20 1.5100(14) . ?
C2I_20 C4I_20 1.5100(14) . ?
O1I_21 C1I_21 1.3700(14) . ?
C1I_21 C2I_21 1.4500(14) . ?
C2I_21 C3I_21 1.510(3) . ?
O1I_22 C1I_22 1.3701(14) . ?
C1I_22 C2I_22 1.4501(14) . ?
C2I_22 C3I_22 1.5099(14) . ?
C2I_22 C4I_22 1.5100(14) . ?
O1I_23 C1I_23 1.3700(14) . ?
C1I_23 C2I_23 1.4501(14) . ?
C2I_23 C3I_23 1.5101(14) . ?
C2I_23 C4I_23 1.5101(14) . ?
O1I_24 C1I_24 1.3701(14) . ?
C1I_24 C2I_24 1.4500(14) . ?
C2I_24 C3I_24 1.5100(14) . ?
C2I_24 C4I_24 1.5100(14) . ?
O1I_25 C1I_25 1.3700(14) . ?
O1I_26 C1I_26 1.3700(14) . ?
C1I_26 C2I_26 1.4501(14) . ?
C2I_26 C3I_26 1.83(6) . ?
O1I_27 C1I_27 1.3702(14) . ?
C1I_27 C2I_27 1.4500(14) . ?
C2I_27 C3I_27 1.5100(14) . ?
C2I_27 C4I_27 1.5099(14) . ?
O1I_28 C1I_28 1.3700(14) . ?
C1I_28 C2I_28 1.4502(14) . ?
C2I_28 C3I_28 1.510(3) . ?
O1I_29 C1I_29 1.3729(14) . ?
C1I_29 C2I_29 1.4500(14) . ?
C2I_29 C3I_29 1.5099(14) . ?
C2I_29 C4I_29 1.5101(14) . ?
C1CL_30 Cl1_30 1.7549(14) . ?
C1CL_30 Cl2_30 1.7549(14) . ?
C1CL_30 Cl3_30 1.7550(14) . ?
C1CL_31 Cl1_31 1.7551(14) . ?
C1CL_31 Cl2_31 1.7550(14) . ?
C1CL_31 Cl3_31 1.7549(14) . ?
C1CL_32 Cl1_32 1.7549(14) . ?
C1CL_32 Cl2_32 1.7550(14) . ?
C1CL_32 Cl3_32 1.7550(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14B N5B H5B 117.0 . . ?
C14B N5B C33A 125.9(12) . . ?
C33A N5B H5B 117.0 . . ?
N4B C13B C26A 123.9(12) . . ?
O6B C13B N4B 129.7(14) . . ?
O6B C13B C26A 106.4(13) . . ?
C18D N9D H9D 122.9 . . ?
C198 N9D H9D 122.9 . . ?
C198 N9D C18D 114.3(16) . . ?
C75A N10B H10B 119.5 . . ?
C19B N10B H10B 119.5 . . ?
C19B N10B C75A 121(2) . . ?
C89A O3A H3A 109.5 . . ?
C13B N4B H4B 119.5 . . ?
C13B N4B C201 120.9(14) . . ?
C201 N4B H4B 119.5 . . ?
N5B C14B C32A 109.3(12) . . ?
O7B C14B N5B 120.4(13) . . ?
O7B C14B C32A 130.4(14) . . ?
C23D O17D C24D 108.0(18) . . ?
C42A N6B H6B 110.0 . . ?
C15B N6B H6B 110.0 . . ?
C15B N6B C42A 140.0(19) . . ?
N12A C100 C22B 115.8(9) . . ?
C99A C100 N12A 120.0 . . ?
C99A C100 C22B 124.1(9) . . ?
C100 C99A H99A 120.0 . . ?
C100 C99A C98A 120.0 . . ?
C98A C99A H99A 120.0 . . ?
C99A C98A C97A 120.0 . . ?
C99A C98A O1I_24 119.4(11) . . ?
C97A C98A O1I_24 120.2(11) . . ?
C98A C97A C96A 120.0 . . ?
C101 C97A C98A 120.0 . . ?
C101 C97A C96A 120.0 . . ?
C97A C101 N12A 120.0 . . ?
C97A C101 C93A 120.0 . . ?
C93A C101 N12A 120.0 . . ?
C101 C93A N12B 111.9(12) . . ?
C94A C93A C101 120.0 . . ?
C94A C93A N12B 128.0(12) . . ?
C93A C94A H94A 120.0 . . ?
C93A C94A C95A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C96A C95A H95A 120.0 . . ?
C97A C96A H96A 120.0 . . ?
C95A C96A C97A 120.0 . . ?
C95A C96A H96A 120.0 . . ?
N5C C40C C39C 120.0 . . ?
N5C C40C C15D 112.6(12) . . ?
C39C C40C C15D 126.8(11) . . ?
C40C C39C H39C 120.0 . . ?
C38C C39C C40C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C39C C38C O1I_21 123.3(11) . . ?
C37C C38C C39C 120.0 . . ?
C37C C38C O1I_21 116.6(11) . . ?
C38C C37C C41C 120.0 . . ?
C38C C37C C36C 120.0 . . ?
C41C C37C C36C 120.0 . . ?
C37C C41C N5C 120.0 . . ?
C37C C41C C33C 120.0 . . ?
C33C C41C N5C 120.0 . . ?
C41C C33C N5D 106.9(11) . . ?
C34C C33C C41C 120.0 . . ?
C34C C33C N5D 131.7(11) . . ?
C33C C34C H34C 120.0 . . ?
C35C C34C C33C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C34C C35C C36C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C37C C36C H36C 120.0 . . ?
C35C C36C C37C 120.0 . . ?
C35C C36C H36C 120.0 . . ?
H19A C199 H19B 106.3 . . ?
N4D C199 H19A 106.1 . . ?
N4D C199 H19B 106.1 . . ?
N4D C199 C28C 125(2) . . ?
C28C C199 H19A 106.1 . . ?
C28C C199 H19B 106.1 . . ?
N6C C49C C16D 115.8(12) . . ?
C48C C49C N6C 120.0 . . ?
C48C C49C C16D 124.2(12) . . ?
C49C C48C H48C 120.0 . . ?
C49C C48C C47C 120.0 . . ?
C47C C48C H48C 120.0 . . ?
C46C C47C C48C 120.0 . . ?
O2C C47C C48C 113.0(10) . . ?
O2C C47C C46C 126.9(10) . . ?
C47C C46C C45C 120.0 . . ?
C50C C46C C47C 120.0 . . ?
C50C C46C C45C 120.0 . . ?
C46C C50C N6C 120.0 . . ?
C46C C50C C42C 120.0 . . ?
C42C C50C N6C 120.0 . . ?
C50C C42C C43C 120.0 . . ?
C50C C42C N6D 112.0(10) . . ?
C43C C42C N6D 127.6(10) . . ?
C42C C43C H43C 120.0 . . ?
C42C C43C C44C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C44C C45C C46C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
N3A C26A C13B 113.4(7) . . ?
N3A C26A C25A 120.0 . . ?
C25A C26A C13B 126.5(7) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
O1I_29 C24A C25A 122.5(11) . . ?
O1I_29 C24A C23A 117.5(11) . . ?
C24A C23A C27A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C27A C23A C22A 120.0 . . ?
C23A C27A N3A 120.0 . . ?
C23A C27A C19A 120.0 . . ?
C19A C27A N3A 120.0 . . ?
C27A C19A N3B 111.2(8) . . ?
C20A C19A C27A 120.0 . . ?
C20A C19A N3B 128.7(8) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C47A O2A H2A 109.5 . . ?
N9D C18D C67C 113.8(13) . . ?
O11D C18D N9D 122.2(13) . . ?
O11D C18D C67C 123.6(14) . . ?
N2C C17C C16C 120.0 . . ?
N2C C17C C12D 121.3(19) . . ?
C16C C17C C12D 118.6(19) . . ?
C17C C16C H16C 120.0 . . ?
C17C C16C C15C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C Se1C 115.5(7) . . ?
C14C C15C Se1C 124.4(7) . . ?
C15C C14C C13C 120.0 . . ?
C18C C14C C15C 120.0 . . ?
C18C C14C C13C 120.0 . . ?
C14C C18C N2C 120.0 . . ?
C14C C18C C10C 120.0 . . ?
C10C C18C N2C 120.0 . . ?
C18C C10C C11C 120.0 . . ?
N2D C10C C18C 111.8(13) . . ?
N2D C10C C11C 128.2(13) . . ?
C10C C11C H11C 120.0 . . ?
C12C C11C C10C 120.0 . . ?
C12C C11C H11C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C11C C12C C13C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
N11C C90C C89C 120.0 . . ?
N11C C90C C21D 115.5(10) . . ?
C89C C90C C21D 124.2(10) . . ?
C90C C89C H89C 120.0 . . ?
C90C C89C C88C 120.0 . . ?
C88C C89C H89C 120.0 . . ?
C89C C88C O3C 110.8(8) . . ?
C87C C88C C89C 120.0 . . ?
C87C C88C O3C 129.2(8) . . ?
C88C C87C C91C 120.0 . . ?
C88C C87C C86C 120.0 . . ?
C91C C87C C86C 120.0 . . ?
C87C C91C N11C 120.0 . . ?
C87C C91C C83C 120.0 . . ?
C83C C91C N11C 120.0 . . ?
C84C C83C C91C 120.0 . . ?
N11D C83C C91C 114.5(9) . . ?
N11D C83C C84C 125.1(9) . . ?
C83C C84C H84C 120.0 . . ?
C83C C84C C85C 120.0 . . ?
C85C C84C H84C 120.0 . . ?
C84C C85C H85C 120.0 . . ?
C86C C85C C84C 120.0 . . ?
C86C C85C H85C 120.0 . . ?
C87C C86C H86C 120.0 . . ?
C85C C86C C87C 120.0 . . ?
C85C C86C H86C 120.0 . . ?
C90A C91A N11A 120.0 . . ?
C21B C91A N11A 114.5(14) . . ?
C21B C91A C90A 125.4(14) . . ?
C91A C90A H90A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
O3A C89A C90A 128.2(11) . . ?
O3A C89A C88A 111.8(11) . . ?
C90A C89A C88A 120.0 . . ?
C89A C88A C92A 120.0 . . ?
C89A C88A C87A 120.0 . . ?
C92A C88A C87A 120.0 . . ?
C88A C92A N11A 120.0 . . ?
C88A C92A C84A 120.0 . . ?
C84A C92A N11A 120.0 . . ?
C92A C84A C85A 120.0 . . ?
C92A C84A N11B 113.7(11) . . ?
C85A C84A N11B 125.5(10) . . ?
C84A C85A H85A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C85A C86A C87A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C88A C87A H87A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C86A C87A H87A 120.0 . . ?
C83C N11D H11D 114.7 . . ?
C83C N11D C20D 130.6(12) . . ?
C20D N11D H11D 114.7 . . ?
O12D C19D N10D 120.5(13) . . ?
O12D C19D C73C 123.6(18) . . ?
N10D C19D C73C 115.8(18) . . ?
C49A C16B N7B 126(2) . . ?
O9B C16B C49A 113(2) . . ?
O9B C16B N7B 120(2) . . ?
C60A N8B H8B 117.6 . . ?
C17B N8B H8B 117.6 . . ?
C17B N8B C60A 124.9(17) . . ?
C21D N12D H12D 115.4 . . ?
C92C N12D H12D 115.4 . . ?
C92C N12D C21D 129.2(16) . . ?
O15B C22B C100 119.7(13) . . ?
O15B C22B N13B 124.9(16) . . ?
N13B C22B C100 115.5(13) . . ?
C16B C49A N6A 113.0(11) . . ?
C16B C49A C48A 125.8(11) . . ?
C48A C49A N6A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
O2A C47A C48A 123.9(9) . . ?
O2A C47A C46A 116.1(9) . . ?
C48A C47A C46A 120.0 . . ?
C47A C46A C50A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C50A C46A C45A 120.0 . . ?
C46A C50A N6A 120.0 . . ?
C42A C50A N6A 120.0 . . ?
C42A C50A C46A 120.0 . . ?
N6B C42A C50A 121.3(10) . . ?
N6B C42A C43A 118.3(10) . . ?
C50A C42A C43A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C88C O3C H3C 109.5 . . ?
N7C C58C C57C 120.0 . . ?
N7C C58C C17D 111.3(9) . . ?
C57C C58C C17D 128.3(9) . . ?
C58C C57C H57C 120.0 . . ?
C56C C57C C58C 120.0 . . ?
C56C C57C H57C 120.0 . . ?
C57C C56C C55C 120.0 . . ?
C57C C56C O1I_20 119.7(9) . . ?
C55C C56C O1I_20 120.2(9) . . ?
C56C C55C C54C 120.0 . . ?
C59C C55C C56C 120.0 . . ?
C59C C55C C54C 120.0 . . ?
C55C C59C N7C 120.0 . . ?
C51C C59C N7C 120.0 . . ?
C51C C59C C55C 120.0 . . ?
C59C C51C C52C 120.0 . . ?
N7D C51C C59C 115.9(11) . . ?
N7D C51C C52C 124.0(11) . . ?
C51C C52C H52C 120.0 . . ?
C53C C52C C51C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C108 C109 N13A 120.0 . . ?
C23B C109 N13A 110.1(17) . . ?
C23B C109 C108 129.4(17) . . ?
C109 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C107 C108 H108 120.0 . . ?
C106 C107 C108 120.0 . . ?
O1I_23 C107 C108 113.4(14) . . ?
O1I_23 C107 C106 126.6(14) . . ?
C107 C106 C110 120.0 . . ?
C107 C106 C105 120.0 . . ?
C110 C106 C105 120.0 . . ?
C106 C110 N13A 120.0 . . ?
C106 C110 C102 120.0 . . ?
C102 C110 N13A 120.0 . . ?
C110 C102 C103 120.0 . . ?
C110 C102 N13B 115.6(9) . . ?
C103 C102 N13B 123.0(9) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
N10A C82A C20B 116.9(12) . . ?
C81A C82A N10A 120.0 . . ?
C81A C82A C20B 123.0(12) . . ?
C82A C81A C80A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A O1I_25 118.1(10) . . ?
C79A C80A O1I_25 121.8(10) . . ?
C80A C79A C78A 120.0 . . ?
C83A C79A C80A 120.0 . . ?
C83A C79A C78A 120.0 . . ?
C79A C83A N10A 120.0 . . ?
C75A C83A N10A 120.0 . . ?
C75A C83A C79A 120.0 . . ?
C83A C75A N10B 110.2(13) . . ?
C83A C75A C76A 120.0 . . ?
C76A C75A N10B 128.4(13) . . ?
C75A C76A H76A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
N10C C81C C80C 120.0 . . ?
N10C C81C C20D 110.8(9) . . ?
C80C C81C C20D 128.2(9) . . ?
C81C C80C H80C 120.0 . . ?
C79C C80C C81C 120.0 . . ?
C79C C80C H80C 120.0 . . ?
C80C C79C C78C 120.0 . . ?
O1I_18 C79C C80C 122.6(9) . . ?
O1I_18 C79C C78C 117.3(9) . . ?
C79C C78C C82C 120.0 . . ?
C79C C78C C77C 120.0 . . ?
C82C C78C C77C 120.0 . . ?
C78C C82C N10C 120.0 . . ?
C74C C82C N10C 120.0 . . ?
C74C C82C C78C 120.0 . . ?
C75C C74C C82C 120.0 . . ?
N10D C74C C82C 119.2(9) . . ?
N10D C74C C75C 120.7(9) . . ?
C74C C75C H75C 120.0 . . ?
C74C C75C C76C 120.0 . . ?
C76C C75C H75C 120.0 . . ?
C75C C76C H76C 120.0 . . ?
C75C C76C C77C 120.0 . . ?
C77C C76C H76C 120.0 . . ?
C78C C77C H77C 120.0 . . ?
C76C C77C C78C 120.0 . . ?
C76C C77C H77C 120.0 . . ?
N3C C26C C13D 126.0(14) . . ?
C25C C26C N3C 120.0 . . ?
C25C C26C C13D 113.4(14) . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C C26C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C24C O1I_22 122.4(10) . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C O1I_22 117.5(10) . . ?
C24C C23C C27C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C27C C23C C22C 120.0 . . ?
C23C C27C N3C 120.0 . . ?
C23C C27C C19C 120.0 . . ?
C19C C27C N3C 120.0 . . ?
C27C C19C N3D 99.4(10) . . ?
C20C C19C C27C 120.0 . . ?
C20C C19C N3D 139.9(10) . . ?
C19C C20C H20C 120.0 . . ?
C19C C20C C21C 120.0 . . ?
C21C C20C H20C 120.0 . . ?
C20C C21C H21C 120.0 . . ?
C20C C21C C22C 120.0 . . ?
C22C C21C H21C 120.0 . . ?
C23C C22C H22C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C H22C 120.0 . . ?
N6B C15B C40A 122.0(17) . . ?
O8B C15B N6B 119(2) . . ?
O8B C15B C40A 119(2) . . ?
C84A N11B H11B 115.7 . . ?
C20B N11B C84A 128.6(14) . . ?
C20B N11B H11B 115.7 . . ?
C22D N13D H13D 113.5 . . ?
C22D N13D C112 133(2) . . ?
C112 N13D H13D 113.5 . . ?
C19C N3D H3D 122.7 . . ?
C19C N3D C12D 115(2) . . ?
C12D N3D H3D 122.7 . . ?
C22B N13B C102 132.4(14) . . ?
C22B N13B H13B 113.8 . . ?
C102 N13B H13B 113.8 . . ?
N7A C58A C57A 120.0 . . ?
N7A C58A C17B 116.6(10) . . ?
C57A C58A C17B 123.3(10) . . ?
C56A C57A C58A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
O1I_27 C56A C57A 115.6(11) . . ?
O1I_27 C56A C55A 124.3(11) . . ?
C56A C55A C59A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C59A C55A C54A 120.0 . . ?
C55A C59A N7A 120.0 . . ?
C51A C59A N7A 120.0 . . ?
C51A C59A C55A 120.0 . . ?
C59A C51A C52A 120.0 . . ?
C59A C51A N7B 111.7(13) . . ?
C52A C51A N7B 127.8(13) . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C72A C73A N9A 120.0 . . ?
C72A C73A C19B 128.9(13) . . ?
N9A C73A C19B 110.7(13) . . ?
C73A C72A H72A 120.0 . . ?
C73A C72A C71A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A C72A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
C70A C69A N9A 120.0 . . ?
C70A C69A C200 118.8(13) . . ?
N9A C69A C200 121.1(13) . . ?
C69A N9A C73A 120.0 . . ?
O14D C21D C90C 129.4(16) . . ?
O14D C21D N12D 117.1(15) . . ?
N12D C21D C90C 113.3(12) . . ?
N1C C8C C11D 108.0(13) . . ?
C7C C8C N1C 120.0 . . ?
C7C C8C C11D 131.7(13) . . ?
C8C C7C H7C 120.0 . . ?
C8C C7C C6C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C7C C6C O1C 102.7(15) . . ?
C5C C6C C7C 120.0 . . ?
C5C C6C O1C 136.9(15) . . ?
C6C C5C C9C 120.0 . . ?
C6C C5C C4C 120.0 . . ?
C9C C5C C4C 120.0 . . ?
C5C C9C N1C 120.0 . . ?
C1C C9C N1C 120.0 . . ?
C1C C9C C5C 120.0 . . ?
C9C C1C N1D 112.6(7) . . ?
C2C C1C C9C 120.0 . . ?
C2C C1C N1D 127.4(7) . . ?
C1C C2C H2C 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3CA 120.0 . . ?
C2C C3C C4C 120.0 . . ?
C4C C3C H3CA 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
N8A C67A C18B 112.1(12) . . ?
C66A C67A N8A 120.0 . . ?
C66A C67A C18B 127.9(12) . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
O1I_26 C65A C66A 116.3(16) . . ?
O1I_26 C65A C64A 123.0(16) . . ?
C65A C64A C68A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C68A C64A C63A 120.0 . . ?
C64A C68A N8A 120.0 . . ?
C60A C68A N8A 120.0 . . ?
C60A C68A C64A 120.0 . . ?
N8B C60A C68A 113.2(13) . . ?
N8B C60A C61A 126.1(13) . . ?
C68A C60A C61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C47C O2C H2CA 109.5 . . ?
N1A C8A C11B 115.7(11) . . ?
C7A C8A N1A 120.0 . . ?
C7A C8A C11B 124.0(11) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
O1A C6A C7A 123.9(10) . . ?
O1A C6A C5A 116.1(10) . . ?
C6A C5A C4A 120.0 . . ?
C9A C5A C6A 120.0 . . ?
C9A C5A C4A 120.0 . . ?
C5A C9A N1A 120.0 . . ?
C1A C9A N1A 120.0 . . ?
C1A C9A C5A 120.0 . . ?
C9A C1A N1B 116.7(10) . . ?
C2A C1A C9A 120.0 . . ?
C2A C1A N1B 122.9(10) . . ?
C1A C2A H2AA 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
N9D C198 H19C 109.7 . . ?
N9D C198 H19D 109.7 . . ?
N9D C198 C69C 109.9(16) . . ?
H19C C198 H19D 108.2 . . ?
C69C C198 H19C 109.7 . . ?
C69C C198 H19D 109.7 . . ?
C93A N12B H12B 116.5 . . ?
C21B N12B C93A 127(2) . . ?
C21B N12B H12B 116.5 . . ?
C109 C23B O16B 121(3) . . ?
C109 C23B O17B 131(2) . . ?
O17B C23B O16B 107(2) . . ?
N8C C67C C18D 118.1(9) . . ?
C66C C67C C18D 121.9(9) . . ?
C66C C67C N8C 120.0 . . ?
C67C C66C H66C 120.0 . . ?
C67C C66C C65C 120.0 . . ?
C65C C66C H66C 120.0 . . ?
C66C C65C O1I_19 121.4(10) . . ?
C64C C65C C66C 120.0 . . ?
C64C C65C O1I_19 118.6(10) . . ?
C65C C64C C68C 120.0 . . ?
C65C C64C C63C 120.0 . . ?
C68C C64C C63C 120.0 . . ?
C64C C68C N8C 120.0 . . ?
C60C C68C N8C 120.0 . . ?
C60C C68C C64C 120.0 . . ?
C68C C60C N8D 110.1(8) . . ?
C61C C60C C68C 120.0 . . ?
C61C C60C N8D 129.0(8) . . ?
C60C C61C H61C 120.0 . . ?
C60C C61C C62C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C C61C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C C64C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C16B N7B C51A 131(2) . . ?
C16B N7B H7B 114.6 . . ?
C51A N7B H7B 114.6 . . ?
O14B C21B C91A 116(3) . . ?
O14B C21B N12B 124(3) . . ?
N12B C21B C91A 118(2) . . ?
N2A C17A C16A 120.0 . . ?
N2A C17A C12B 112.5(10) . . ?
C16A C17A C12B 127.1(10) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A Se1A 119.4(5) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A Se1A 120.6(5) . . ?
C15A C14A C18A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C18A C14A C13A 120.0 . . ?
C14A C18A N2A 120.0 . . ?
C14A C18A C10A 120.0 . . ?
C10A C18A N2A 120.0 . . ?
C18A C10A C11A 120.0 . . ?
C18A C10A N2B 112.1(10) . . ?
C11A C10A N2B 126.9(10) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C199 N4D H4D 120.2 . . ?
C13D N4D C199 120(2) . . ?
C13D N4D H4D 120.2 . . ?
C10C N2D H2D 114.0 . . ?
C10C N2D C11D 132.0(19) . . ?
C11D N2D H2D 114.0 . . ?
O13B C20B C82A 120.2(19) . . ?
O13B C20B N11B 127.8(18) . . ?
N11B C20B C82A 111.9(13) . . ?
C51C N7D H7D 116.6 . . ?
C16D N7D C51C 126.9(18) . . ?
C16D N7D H7D 116.6 . . ?
C19D N10D H10D 111.9 . . ?
C74C N10D C19D 136.1(13) . . ?
C74C N10D H10D 111.9 . . ?
N5A C40A C15B 112.4(12) . . ?
C39A C40A C15B 127.0(12) . . ?
C39A C40A N5A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
O1I_28 C38A C39A 117.0(15) . . ?
O1I_28 C38A C37A 122.3(15) . . ?
C38A C37A C36A 120.0 . . ?
C41A C37A C38A 120.0 . . ?
C41A C37A C36A 120.0 . . ?
C37A C41A N5A 120.0 . . ?
C33A C41A N5A 120.0 . . ?
C33A C41A C37A 120.0 . . ?
C41A C33A N5B 116.7(9) . . ?
C41A C33A C34A 120.0 . . ?
C34A C33A N5B 122.1(9) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C10A N2B H2B 116.7 . . ?
C11B N2B C10A 126.6(12) . . ?
C11B N2B H2B 116.7 . . ?
C6A O1A H1A 109.5 . . ?
N11D C20D C81C 122.5(10) . . ?
O13D C20D N11D 124.9(10) . . ?
O13D C20D C81C 112.6(11) . . ?
C23B O17B C24B 138(2) . . ?
N8D C17D C58C 117.3(12) . . ?
O10D C17D C58C 112.6(15) . . ?
O10D C17D N8D 129.4(17) . . ?
C42C N6D H6D 119.1 . . ?
C15D N6D C42C 121.7(11) . . ?
C15D N6D H6D 119.1 . . ?
C17C C12D N3D 105(3) . . ?
O5D C12D C17C 133(3) . . ?
O5D C12D N3D 121(3) . . ?
C1D N1D C1C 113.8(9) . . ?
N13D C22D C99C 122(3) . . ?
O15D C22D N13D 120(3) . . ?
O15D C22D C99C 117.7(15) . . ?
O11B C18B C67A 121.1(15) . . ?
O11B C18B N9B 117.0(12) . . ?
N9B C18B C67A 121.8(14) . . ?
C6C O1C H1C 109.5 . . ?
N10B C19B C73A 116.3(18) . . ?
O12B C19B N10B 129(3) . . ?
O12B C19B C73A 114(2) . . ?
O8D C15D C40C 111.6(14) . . ?
O8D C15D N6D 132.2(12) . . ?
N6D C15D C40C 116.1(13) . . ?
N13C C119 C23D 116.5(11) . . ?
C118 C119 N13C 120.0 . . ?
C118 C119 C23D 123.0(11) . . ?
C119 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C118 C117 O1I_16 121.8(9) . . ?
C116 C117 C118 120.0 . . ?
C116 C117 O1I_16 117.7(9) . . ?
C117 C116 C120 120.0 . . ?
C117 C116 C115 120.0 . . ?
C120 C116 C115 120.0 . . ?
C116 C120 N13C 120.0 . . ?
C112 C120 N13C 120.0 . . ?
C112 C120 C116 120.0 . . ?
N13D C112 C120 113.0(10) . . ?
N13D C112 C113 127.0(10) . . ?
C113 C112 C120 120.0 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C60C N8D H8D 115.0 . . ?
C17D N8D C60C 129.9(12) . . ?
C17D N8D H8D 115.0 . . ?
N2D C11D C8C 125(2) . . ?
O4D C11D C8C 125(2) . . ?
O4D C11D N2D 110.4(18) . . ?
C19A N3B H3B 118.9 . . ?
C12B N3B C19A 122.2(12) . . ?
C12B N3B H3B 118.9 . . ?
C1B N1B C1A 132.6(17) . . ?
C72C C73C C19D 119.1(13) . . ?
C72C C73C N9C 120.0 . . ?
N9C C73C C19D 120.9(13) . . ?
C73C C72C H72C 120.0 . . ?
C71C C72C C73C 120.0 . . ?
C71C C72C H72C 120.0 . . ?
C72C C71C H71C 120.0 . . ?
C72C C71C C70C 120.0 . . ?
C70C C71C H71C 120.0 . . ?
C71C C70C H70C 120.0 . . ?
C71C C70C C69C 120.0 . . ?
C69C C70C H70C 120.0 . . ?
C70C C69C C198 125.3(13) . . ?
C70C C69C N9C 120.0 . . ?
N9C C69C C198 113.7(13) . . ?
C69C N9C C73C 120.0 . . ?
C69A C200 H20B 108.6 . . ?
C69A C200 H20D 108.6 . . ?
H20B C200 H20D 107.5 . . ?
N9B C200 C69A 114.8(13) . . ?
N9B C200 H20B 108.6 . . ?
N9B C200 H20D 108.6 . . ?
C18B N9B H9B 117.7 . . ?
C200 N9B C18B 124.6(13) . . ?
C200 N9B H9B 117.7 . . ?
C31C C32C N4C 120.0 . . ?
C31C C32C C14D 121.1(16) . . ?
N4C C32C C14D 118.8(16) . . ?
C32C C31C H31C 120.0 . . ?
C32C C31C C30C 120.0 . . ?
C30C C31C H31C 120.0 . . ?
C31C C30C H30C 120.0 . . ?
C29C C30C C31C 120.0 . . ?
C29C C30C H30C 120.0 . . ?
C30C C29C H29C 120.0 . . ?
C30C C29C C28C 120.0 . . ?
C28C C29C H29C 120.0 . . ?
C29C C28C C199 132.5(17) . . ?
N4C C28C C199 107.5(17) . . ?
N4C C28C C29C 120.0 . . ?
C28C N4C C32C 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A N4A 120.0 . . ?
C29A C28A C201 115.7(13) . . ?
N4A C28A C201 124.1(13) . . ?
C32A N4A C28A 120.0 . . ?
N4A C32A C14B 117.8(12) . . ?
N4A C32A C31A 120.0 . . ?
C31A C32A C14B 121.8(12) . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
N8B C17B C58A 110.7(12) . . ?
O10B C17B N8B 130.8(17) . . ?
O10B C17B C58A 118.5(18) . . ?
O17D C23D O16D 133(2) . . ?
O17D C23D C119 111.3(18) . . ?
O16D C23D C119 115(2) . . ?
N1D C1D C2D 122.5(11) . . ?
O1D C1D N1D 122.9(14) . . ?
O1D C1D C2D 114.6(14) . . ?
O7D C14D C32C 107.3(17) . . ?
O7D C14D N5D 139.5(16) . . ?
N5D C14D C32C 113.1(16) . . ?
N4B C201 H20E 109.9 . . ?
N4B C201 H20F 109.9 . . ?
C28A C201 N4B 108.9(15) . . ?
C28A C201 H20E 109.9 . . ?
C28A C201 H20F 109.9 . . ?
H20E C201 H20F 108.3 . . ?
O6D C13D C26C 125(3) . . ?
O6D C13D N4D 127(3) . . ?
N4D C13D C26C 108.1(18) . . ?
N1B C1B C2B 121.9(16) . . ?
O1B C1B N1B 122(2) . . ?
O1B C1B C2B 114.4(16) . . ?
C33C N5D H5D 120.2 . . ?
C14D N5D C33C 119.7(14) . . ?
C14D N5D H5D 120.2 . . ?
C15C Se1C C2SE 97.7(12) . . ?
N12C C99C C22D 111.9(12) . . ?
C98C C99C C22D 127.8(12) . . ?
C98C C99C N12C 120.0 . . ?
C99C C98C H98C 120.0 . . ?
C99C C98C C97C 120.0 . . ?
C97C C98C H98C 120.0 . . ?
C96C C97C C98C 120.0 . . ?
O1I_17 C97C C98C 119.4(10) . . ?
O1I_17 C97C C96C 120.3(10) . . ?
C97C C96C C111 120.0 . . ?
C96C C111 N12C 120.0 . . ?
C92C C111 N12C 120.0 . . ?
C92C C111 C96C 120.0 . . ?
C111 C92C N12D 112.0(10) . . ?
C93C C92C N12D 126.5(10) . . ?
C93C C92C C111 120.0 . . ?
C92C C93C C94C 120.0 . . ?
C93C C94C H94C 120.0 . . ?
C93C C94C C95C 120.0 . . ?
C95C C94C H94C 120.0 . . ?
C96C C95C H95C 120.0 . . ?
C94C C95C C96C 120.0 . . ?
C94C C95C H95C 120.0 . . ?
O9D C16D C49C 121(2) . . ?
O9D C16D N7D 120.8(14) . . ?
N7D C16D C49C 117.3(17) . . ?
O4B C11B C8A 109.3(14) . . ?
O4B C11B N2B 136.3(13) . . ?
N2B C11B C8A 113.6(12) . . ?
C1D C2D C3D 142.9(11) . . ?
C1D C2D C6D 100.9(9) . . ?
O2D C2D C1D 108.6(12) . . ?
O2D C2D C3D 96.9(14) . . ?
O2D C2D C6D 93(2) . . ?
C6D C2D C3D 104.3(13) . . ?
O5B C12B C17A 108.9(13) . . ?
O5B C12B N3B 136.9(14) . . ?
N3B C12B C17A 114.3(11) . . ?
C15A Se1A C1SE 102.8(9) . . ?
C1B C2B C3B 108(2) . . ?
C1B C2B C6B 125(2) . . ?
C1B C2B O2B 106.4(18) . . ?
C6B C2B C3B 106.5(19) . . ?
O2B C2B C3B 92.1(19) . . ?
O2B C2B C6B 113.6(19) . . ?
C9B C3B C2B 116(2) . . ?
C9B C3B C8B 122(2) . . ?
C9B C3B C4B 108(2) . . ?
C8B C3B C2B 105(2) . . ?
C4B C3B C2B 94(2) . . ?
C4B C3B C8B 108(2) . . ?
C2B C6B C7B 98(2) . . ?
C4B C7B C6B 109(2) . . ?
C5B O2B C2B 107(2) . . ?
O2B C5B C4B 104(3) . . ?
O3B C5B O2B 115(3) . . ?
O3B C5B C4B 128(3) . . ?
C7B C4B C3B 97(2) . . ?
C5B C4B C3B 100(2) . . ?
C5B C4B C7B 101(3) . . ?
C10B C4B C3B 128(3) . . ?
C10B C4B C7B 107(2) . . ?
C10B C4B C5B 118(2) . . ?
C5D C4D C3D 100(2) . . ?
C7D C4D C5D 106.6(14) . . ?
C7D C4D C3D 106.0(14) . . ?
C4D C5D C6D 102.7(12) . . ?
C7D O2D C2D 116.3(12) . . ?
O2D C7D C4D 97.2(13) . . ?
O3D C7D C4D 140.8(18) . . ?
O3D C7D O2D 122.1(15) . . ?
C2D C3D C4D 94.1(13) . . ?
C2D C6D C5D 103.1(10) . . ?
Cl1_1 C1CL_1 Cl3_1 110.55(12) . . ?
Cl2_1 C1CL_1 Cl1_1 110.53(12) . . ?
Cl2_1 C1CL_1 Cl3_1 110.53(12) . . ?
Cl3_2 C1CL_2 Cl2_2 110.55(12) . . ?
Cl1_2 C1CL_2 Cl3_2 110.56(12) . . ?
Cl1_2 C1CL_2 Cl2_2 110.54(12) . . ?
Cl2_3 C1CL_3 Cl1_3 110.57(12) . . ?
Cl2_3 C1CL_3 Cl3_3 110.59(12) . . ?
Cl3_3 C1CL_3 Cl1_3 110.57(12) . . ?
Cl3_4 C1CL_4 Cl2_4 110.56(12) . . ?
Cl3_4 C1CL_4 Cl1_4 110.56(12) . . ?
Cl1_4 C1CL_4 Cl2_4 110.55(12) . . ?
Cl3_5 C1CL_5 Cl1_5 110.57(12) . . ?
Cl2_5 C1CL_5 Cl3_5 110.55(12) . . ?
Cl2_5 C1CL_5 Cl1_5 110.55(12) . . ?
Cl3_6 C1CL_6 Cl1_6 110.55(12) . . ?
Cl2_6 C1CL_6 Cl3_6 110.55(12) . . ?
Cl2_6 C1CL_6 Cl1_6 110.54(12) . . ?
Cl3_7 C1CL_7 Cl2_7 110.56(12) . . ?
Cl3_7 C1CL_7 Cl1_7 110.56(12) . . ?
Cl2_7 C1CL_7 Cl1_7 110.55(12) . . ?
Cl1_8 C1CL_8 Cl2_8 110.55(12) . . ?
Cl1_8 C1CL_8 Cl3_8 110.57(12) . . ?
Cl3_8 C1CL_8 Cl2_8 110.57(12) . . ?
Cl2_9 C1CL_9 Cl3_9 110.55(12) . . ?
Cl1_9 C1CL_9 Cl3_9 110.55(12) . . ?
Cl1_9 C1CL_9 Cl2_9 110.56(12) . . ?
Cl2_10 C1CL_10 Cl1_10 110.55(12) . . ?
Cl2_10 C1CL_10 Cl3_10 110.55(12) . . ?
Cl1_10 C1CL_10 Cl3_10 110.58(12) . . ?
Cl2_11 C1CL_11 Cl1_11 110.56(12) . . ?
Cl2_11 C1CL_11 Cl3_11 110.55(12) . . ?
Cl3_11 C1CL_11 Cl1_11 110.58(12) . . ?
Cl1_12 C1CL_12 Cl2_12 110.55(12) . . ?
Cl1_12 C1CL_12 Cl3_12 110.53(12) . . ?
Cl3_12 C1CL_12 Cl2_12 110.54(12) . . ?
Cl2_13 C1CL_13 Cl1_13 110.56(12) . . ?
Cl3_13 C1CL_13 Cl1_13 110.55(12) . . ?
Cl3_13 C1CL_13 Cl2_13 110.56(12) . . ?
Cl1_14 C1CL_14 Cl2_14 110.54(12) . . ?
Cl1_14 C1CL_14 Cl3_14 110.56(12) . . ?
Cl2_14 C1CL_14 Cl3_14 110.54(12) . . ?
Cl1_15 C1CL_15 Cl2_15 110.57(12) . . ?
Cl1_15 C1CL_15 Cl3_15 110.57(12) . . ?
Cl2_15 C1CL_15 Cl3_15 110.56(12) . . ?
C1I_16 O1I_16 C117 116.2(14) . . ?
O1I_16 C1I_16 C2I_16 103.5(18) . . ?
C1I_16 C2I_16 C3I_16 120.3(18) . . ?
C1I_16 C2I_16 C4I_16 107.3(19) . . ?
C4I_16 C2I_16 C3I_16 115.1(18) . . ?
C97C O1I_17 C1I_17 122.1(15) . . ?
O1I_17 C1I_17 C2I_17 107.7(16) . . ?
C1I_17 C2I_17 C3I_17 111.7(19) . . ?
C1I_17 C2I_17 C4I_17 115(2) . . ?
C3I_17 C2I_17 C4I_17 118(2) . . ?
C1I_18 O1I_18 C79C 120.0(17) . . ?
O1I_18 C1I_18 C2I_18 115(2) . . ?
C1I_18 C2I_18 C3I_18 102(2) . . ?
C1I_18 C2I_18 C4I_18 106(2) . . ?
C4I_18 C2I_18 C3I_18 112(2) . . ?
C1I_19 O1I_19 C65C 118(2) . . ?
O1I_19 C1I_19 C2I_19 121(3) . . ?
C1I_19 C2I_19 C3I_19 113(2) . . ?
C1I_19 C2I_19 C4I_19 92(2) . . ?
C4I_19 C2I_19 C3I_19 112(2) . . ?
C1I_20 O1I_20 C56C 120.6(15) . . ?
O1I_20 C1I_20 C2I_20 101.4(16) . . ?
C1I_20 C2I_20 C3I_20 119(2) . . ?
C1I_20 C2I_20 C4I_20 113.7(19) . . ?
C4I_20 C2I_20 C3I_20 105(2) . . ?
C1I_21 O1I_21 C38C 116(2) . . ?
O1I_21 C1I_21 C2I_21 117(3) . . ?
C1I_21 C2I_21 C3I_21 102(3) . . ?
C1I_22 O1I_22 C24C 116.7(17) . . ?
O1I_22 C1I_22 C2I_22 92(2) . . ?
C1I_22 C2I_22 C3I_22 103(2) . . ?
C1I_22 C2I_22 C4I_22 141(3) . . ?
C3I_22 C2I_22 C4I_22 115(3) . . ?
C107 O1I_23 C1I_23 140(2) . . ?
O1I_23 C1I_23 C2I_23 124.1(18) . . ?
C1I_23 C2I_23 C3I_23 88(2) . . ?
C1I_23 C2I_23 C4I_23 108(2) . . ?
C4I_23 C2I_23 C3I_23 108(3) . . ?
C1I_24 O1I_24 C98A 121.6(17) . . ?
O1I_24 C1I_24 C2I_24 108.9(19) . . ?
C1I_24 C2I_24 C3I_24 104(2) . . ?
C1I_24 C2I_24 C4I_24 114(2) . . ?
C3I_24 C2I_24 C4I_24 102(2) . . ?
C1I_25 O1I_25 C80A 120.7(19) . . ?
C65A O1I_26 C1I_26 128(3) . . ?
O1I_26 C1I_26 C2I_26 107(3) . . ?
C1I_26 C2I_26 C3I_26 101(3) . . ?
C56A O1I_27 C1I_27 113.2(18) . . ?
O1I_27 C1I_27 C2I_27 92.7(17) . . ?
C1I_27 C2I_27 C3I_27 116.5(16) . . ?
C1I_27 C2I_27 C4I_27 124(3) . . ?
C4I_27 C2I_27 C3I_27 111.9(17) . . ?
C38A O1I_28 C1I_28 124(2) . . ?
O1I_28 C1I_28 C2I_28 121.5(19) . . ?
C1I_28 C2I_28 C3I_28 113.2(17) . . ?
C24A O1I_29 C1I_29 114.9(19) . . ?
O1I_29 C1I_29 C2I_29 118(2) . . ?
C1I_29 C2I_29 C3I_29 122(3) . . ?
C1I_29 C2I_29 C4I_29 103(2) . . ?
C3I_29 C2I_29 C4I_29 111(3) . . ?
Cl1_30 C1CL_30 Cl3_30 110.56(12) . . ?
Cl2_30 C1CL_30 Cl1_30 110.57(12) . . ?
Cl2_30 C1CL_30 Cl3_30 110.56(12) . . ?
Cl2_31 C1CL_31 Cl1_31 110.56(12) . . ?
Cl3_31 C1CL_31 Cl1_31 110.56(12) . . ?
Cl3_31 C1CL_31 Cl2_31 110.55(12) . . ?
Cl1_32 C1CL_32 Cl3_32 110.56(12) . . ?
Cl2_32 C1CL_32 Cl1_32 110.57(12) . . ?
Cl2_32 C1CL_32 Cl3_32 110.56(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5B C14B C32A N4A 13.1(17) . . . . ?
N5B C14B C32A C31A -173.5(11) . . . . ?
N5B C33A C34A C35A 167.2(11) . . . . ?
C13B N4B C201 C28A -178.2(16) . . . . ?
C13B C26A C25A C24A 178.8(13) . . . . ?
N9D C18D C67C N8C -9.8(19) . . . . ?
N9D C18D C67C C66C 168.3(11) . . . . ?
N9D C198 C69C C70C 154.3(13) . . . . ?
N9D C198 C69C N9C -37(2) . . . . ?
N10B C75A C76A C77A 164.8(14) . . . . ?
O3A C89A C88A C92A 178.9(12) . . . . ?
O3A C89A C88A C87A -1.1(12) . . . . ?
N4B C13B C26A N3A 6(2) . . . . ?
N4B C13B C26A C25A -172.7(14) . . . . ?
C14B N5B C33A C41A 177.9(14) . . . . ?
C14B N5B C33A C34A 10(2) . . . . ?
C14B C32A C31A C30A -173.3(13) . . . . ?
N6B C42A C43A C44A 172.9(10) . . . . ?
N6B C15B C40A N5A 11(2) . . . . ?
N6B C15B C40A C39A -160.1(14) . . . . ?
N12A C100 C99A C98A 0.0 . . . . ?
N12A C100 C22B O15B -170.8(6) . . . . ?
N12A C100 C22B N13B 9.2(6) . . . . ?
N12A C101 C93A C94A 180.0 . . . . ?
N12A C101 C93A N12B 3.6(9) . . . . ?
C100 N12A C101 C97A 0.0 . . . . ?
C100 N12A C101 C93A 180.0 . . . . ?
C100 C99A C98A C97A 0.0 . . . . ?
C100 C99A C98A O1I_24 173.1(11) . . . . ?
C100 C22B N13B C102 -179.99(8) . . . . ?
C99A C100 C22B O15B 12.4(5) . . . . ?
C99A C100 C22B N13B -167.6(5) . . . . ?
C99A C98A C97A C101 0.0 . . . . ?
C99A C98A C97A C96A 180.0 . . . . ?
C99A C98A O1I_24 C1I_24 -8(2) . . . . ?
C98A C97A C101 N12A 0.0 . . . . ?
C98A C97A C101 C93A 180.0 . . . . ?
C98A C97A C96A C95A 180.0 . . . . ?
C98A O1I_24 C1I_24 C2I_24 177.9(17) . . . . ?
C97A C98A O1I_24 C1I_24 164.7(17) . . . . ?
C97A C101 C93A C94A 0.0 . . . . ?
C97A C101 C93A N12B -176.4(9) . . . . ?
C101 N12A C100 C99A 0.0 . . . . ?
C101 N12A C100 C22B -177.0(5) . . . . ?
C101 C97A C96A C95A 0.0 . . . . ?
C101 C93A C94A C95A 0.0 . . . . ?
C101 C93A N12B C21B 174.1(16) . . . . ?
C93A C94A C95A C96A 0.0 . . . . ?
C93A N12B C21B C91A -171.6(14) . . . . ?
C93A N12B C21B O14B 25(3) . . . . ?
C94A C93A N12B C21B -2(2) . . . . ?
C94A C95A C96A C97A 0.0 . . . . ?
C96A C97A C101 N12A 180.0 . . . . ?
C96A C97A C101 C93A 0.0 . . . . ?
N5C C40C C39C C38C 0.0 . . . . ?
N5C C40C C15D O8D 170.3(7) . . . . ?
N5C C40C C15D N6D -9.7(7) . . . . ?
N5C C41C C33C C34C 180.0 . . . . ?
N5C C41C C33C N5D -12.3(10) . . . . ?
C40C N5C C41C C37C 0.0 . . . . ?
C40C N5C C41C C33C 180.0 . . . . ?
C40C C39C C38C C37C 0.0 . . . . ?
C40C C39C C38C O1I_21 -176.6(15) . . . . ?
C39C C40C C15D O8D -18.7(6) . . . . ?
C39C C40C C15D N6D 161.3(6) . . . . ?
C39C C38C C37C C41C 0.0 . . . . ?
C39C C38C C37C C36C 180.0 . . . . ?
C39C C38C O1I_21 C1I_21 -16(3) . . . . ?
C38C C37C C41C N5C 0.0 . . . . ?
C38C C37C C41C C33C 180.0 . . . . ?
C38C C37C C36C C35C 180.0 . . . . ?
C38C O1I_21 C1I_21 C2I_21 180(2) . . . . ?
C37C C38C O1I_21 C1I_21 167(2) . . . . ?
C37C C41C C33C C34C 0.0 . . . . ?
C37C C41C C33C N5D 167.7(10) . . . . ?
C41C N5C C40C C39C 0.0 . . . . ?
C41C N5C C40C C15D 171.7(5) . . . . ?
C41C C37C C36C C35C 0.0 . . . . ?
C41C C33C C34C C35C 0.0 . . . . ?
C41C C33C N5D C14D -176.6(19) . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C33C N5D C14D -11(2) . . . . ?
C34C C35C C36C C37C 0.0 . . . . ?
C36C C37C C41C N5C 180.0 . . . . ?
C36C C37C C41C C33C 0.0 . . . . ?
O6B C13B N4B C201 -2(3) . . . . ?
O6B C13B C26A N3A -173.4(11) . . . . ?
O6B C13B C26A C25A 8(2) . . . . ?
C199 N4D C13D C26C 178.2(19) . . . . ?
C199 N4D C13D O6D 3(4) . . . . ?
C199 C28C N4C C32C -179.1(13) . . . . ?
N6C C49C C48C C47C 0.0 . . . . ?
N6C C49C C16D O9D 155.5(18) . . . . ?
N6C C49C C16D N7D -17.1(19) . . . . ?
N6C C50C C42C C43C 180.0 . . . . ?
N6C C50C C42C N6D -7.1(5) . . . . ?
C49C N6C C50C C46C 0.0 . . . . ?
C49C N6C C50C C42C 180.0 . . . . ?
C49C C48C C47C C46C 0.0 . . . . ?
C49C C48C C47C O2C -177.1(10) . . . . ?
C48C C49C C16D O9D -25(3) . . . . ?
C48C C49C C16D N7D 162.1(12) . . . . ?
C48C C47C C46C C50C 0.0 . . . . ?
C48C C47C C46C C45C 180.0 . . . . ?
C47C C46C C50C N6C 0.0 . . . . ?
C47C C46C C50C C42C 180.0 . . . . ?
C47C C46C C45C C44C 180.0 . . . . ?
C46C C50C C42C C43C 0.0 . . . . ?
C46C C50C C42C N6D 172.9(5) . . . . ?
C50C N6C C49C C48C 0.0 . . . . ?
C50C N6C C49C C16D 179.2(11) . . . . ?
C50C C46C C45C C44C 0.0 . . . . ?
C50C C42C C43C C44C 0.0 . . . . ?
C50C C42C N6D C15D 177.2(5) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C43C C42C N6D C15D -10.6(7) . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
C45C C46C C50C N6C 180.0 . . . . ?
C45C C46C C50C C42C 0.0 . . . . ?
N3A C26A C25A C24A 0.0 . . . . ?
N3A C27A C19A C20A 180.0 . . . . ?
N3A C27A C19A N3B 2.9(9) . . . . ?
C26A C13B N4B C201 178.6(16) . . . . ?
C26A N3A C27A C23A 0.0 . . . . ?
C26A N3A C27A C19A 180.0 . . . . ?
C26A C25A C24A C23A 0.0 . . . . ?
C26A C25A C24A O1I_29 177.4(13) . . . . ?
C25A C24A C23A C27A 0.0 . . . . ?
C25A C24A C23A C22A 180.0 . . . . ?
C25A C24A O1I_29 C1I_29 13(2) . . . . ?
C24A C23A C27A N3A 0.0 . . . . ?
C24A C23A C27A C19A 180.0 . . . . ?
C24A C23A C22A C21A 180.0 . . . . ?
C24A O1I_29 C1I_29 C2I_29 174(2) . . . . ?
C23A C24A O1I_29 C1I_29 -169.7(16) . . . . ?
C23A C27A C19A C20A 0.0 . . . . ?
C23A C27A C19A N3B -177.1(9) . . . . ?
C27A N3A C26A C13B -179.0(11) . . . . ?
C27A N3A C26A C25A 0.0 . . . . ?
C27A C23A C22A C21A 0.0 . . . . ?
C27A C19A C20A C21A 0.0 . . . . ?
C27A C19A N3B C12B 168.9(16) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C19A N3B C12B O5B 17(5) . . . . ?
C19A N3B C12B C17A -165.1(15) . . . . ?
C20A C19A N3B C12B -8(2) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C22A C23A C27A N3A 180.0 . . . . ?
C22A C23A C27A C19A 0.0 . . . . ?
O11B C18B N9B C200 7(3) . . . . ?
O7B C14B C32A N4A -166.5(16) . . . . ?
O7B C14B C32A C31A 7(2) . . . . ?
O2A C47A C46A C50A -178.2(10) . . . . ?
O2A C47A C46A C45A 1.8(10) . . . . ?
C18D N9D C198 C69C -169.4(15) . . . . ?
C18D C67C C66C C65C -178.0(13) . . . . ?
O8B C15B C40A N5A -167.2(16) . . . . ?
O8B C15B C40A C39A 21(2) . . . . ?
O11D C18D C67C N8C 177.7(15) . . . . ?
O11D C18D C67C C66C -4(2) . . . . ?
N2C C17C C16C C15C 0.0 . . . . ?
N2C C17C C12D N3D -12(2) . . . . ?
N2C C17C C12D O5D 160(4) . . . . ?
N2C C18C C10C C11C 180.0 . . . . ?
N2C C18C C10C N2D -0.1(12) . . . . ?
C17C N2C C18C C14C 0.0 . . . . ?
C17C N2C C18C C10C 180.0 . . . . ?
C17C C16C C15C C14C 0.0 . . . . ?
C17C C16C C15C Se1C -176.2(8) . . . . ?
C16C C17C C12D N3D 164.9(11) . . . . ?
C16C C17C C12D O5D -23(5) . . . . ?
C16C C15C C14C C18C 0.0 . . . . ?
C16C C15C C14C C13C 180.0 . . . . ?
C15C C14C C18C N2C 0.0 . . . . ?
C15C C14C C18C C10C 180.0 . . . . ?
C15C C14C C13C C12C 180.0 . . . . ?
C14C C18C C10C C11C 0.0 . . . . ?
C14C C18C C10C N2D 179.9(12) . . . . ?
C18C N2C C17C C16C 0.0 . . . . ?
C18C N2C C17C C12D 176.9(17) . . . . ?
C18C C14C C13C C12C 0.0 . . . . ?
C18C C10C C11C C12C 0.0 . . . . ?
C18C C10C N2D C11D 179(3) . . . . ?
C10C C11C C12C C13C 0.0 . . . . ?
C10C N2D C11D C8C 172.6(19) . . . . ?
C10C N2D C11D O4D -8(5) . . . . ?
C11C C10C N2D C11D -1(4) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C13C C14C C18C N2C 180.0 . . . . ?
C13C C14C C18C C10C 0.0 . . . . ?
O16B C23B O17B C24B -11(3) . . . . ?
N11C C90C C89C C88C 0.0 . . . . ?
N11C C90C C21D O14D 157(3) . . . . ?
N11C C90C C21D N12D -18(2) . . . . ?
N11C C91C C83C C84C 180.0 . . . . ?
N11C C91C C83C N11D -7.2(12) . . . . ?
C90C N11C C91C C87C 0.0 . . . . ?
C90C N11C C91C C83C 180.0 . . . . ?
C90C C89C C88C C87C 0.0 . . . . ?
C90C C89C C88C O3C -177.9(9) . . . . ?
C89C C90C C21D O14D -29(4) . . . . ?
C89C C90C C21D N12D 155.5(13) . . . . ?
C89C C88C C87C C91C 0.0 . . . . ?
C89C C88C C87C C86C 180.0 . . . . ?
C88C C87C C91C N11C 0.0 . . . . ?
C88C C87C C91C C83C 180.0 . . . . ?
C88C C87C C86C C85C 180.0 . . . . ?
C87C C91C C83C C84C 0.0 . . . . ?
C87C C91C C83C N11D 172.8(12) . . . . ?
C91C N11C C90C C89C 0.0 . . . . ?
C91C N11C C90C C21D 173.8(14) . . . . ?
C91C C87C C86C C85C 0.0 . . . . ?
C91C C83C C84C C85C 0.0 . . . . ?
C91C C83C N11D C20D -179(2) . . . . ?
C83C C84C C85C C86C 0.0 . . . . ?
C83C N11D C20D C81C -179.6(17) . . . . ?
C83C N11D C20D O13D -3(4) . . . . ?
C84C C83C N11D C20D -6(3) . . . . ?
C84C C85C C86C C87C 0.0 . . . . ?
C86C C87C C91C N11C 180.0 . . . . ?
C86C C87C C91C C83C 0.0 . . . . ?
N11A C91A C90A C89A 0.0 . . . . ?
N11A C91A C21B O14B -173.5(16) . . . . ?
N11A C91A C21B N12B 22(2) . . . . ?
N11A C92A C84A C85A 180.0 . . . . ?
N11A C92A C84A N11B 10.0(9) . . . . ?
C91A N11A C92A C88A 0.0 . . . . ?
C91A N11A C92A C84A 180.0 . . . . ?
C91A C90A C89A O3A -178.6(14) . . . . ?
C91A C90A C89A C88A 0.0 . . . . ?
C90A C91A C21B O14B 10(3) . . . . ?
C90A C91A C21B N12B -154.9(13) . . . . ?
C90A C89A C88A C92A 0.0 . . . . ?
C90A C89A C88A C87A 180.0 . . . . ?
C89A C88A C92A N11A 0.0 . . . . ?
C89A C88A C92A C84A 180.0 . . . . ?
C89A C88A C87A C86A 180.0 . . . . ?
C88A C92A C84A C85A 0.0 . . . . ?
C88A C92A C84A N11B -170.0(9) . . . . ?
C92A N11A C91A C90A 0.0 . . . . ?
C92A N11A C91A C21B -177.1(12) . . . . ?
C92A C88A C87A C86A 0.0 . . . . ?
C92A C84A C85A C86A 0.0 . . . . ?
C92A C84A N11B C20B -179.3(17) . . . . ?
C84A C85A C86A C87A 0.0 . . . . ?
C84A N11B C20B O13B 1(4) . . . . ?
C84A N11B C20B C82A 176.8(13) . . . . ?
C85A C84A N11B C20B 11(2) . . . . ?
C85A C86A C87A C88A 0.0 . . . . ?
C87A C88A C92A N11A 180.0 . . . . ?
C87A C88A C92A C84A 0.0 . . . . ?
N11D C83C C84C C85C -172.0(14) . . . . ?
C19D C73C C72C C71C 178.5(13) . . . . ?
C19D C73C N9C C69C -178.4(13) . . . . ?
C16B C49A C48A C47A 166.4(14) . . . . ?
N8B C60A C61A C62A 169.4(17) . . . . ?
N12D C92C C93C C94C -164.7(10) . . . . ?
O7D C14D N5D C33C -6(5) . . . . ?
C22B C100 C99A C98A 176.7(6) . . . . ?
N6A C49A C48A C47A 0.0 . . . . ?
N6A C50A C42A N6B 7.3(11) . . . . ?
N6A C50A C42A C43A 180.0 . . . . ?
C49A C16B N7B C51A -176.5(17) . . . . ?
C49A N6A C50A C46A 0.0 . . . . ?
C49A N6A C50A C42A 180.0 . . . . ?
C49A C48A C47A O2A 178.0(11) . . . . ?
C49A C48A C47A C46A 0.0 . . . . ?
C48A C47A C46A C50A 0.0 . . . . ?
C48A C47A C46A C45A 180.0 . . . . ?
C47A C46A C50A N6A 0.0 . . . . ?
C47A C46A C50A C42A 180.0 . . . . ?
C47A C46A C45A C44A 180.0 . . . . ?
C46A C50A C42A N6B -172.7(11) . . . . ?
C46A C50A C42A C43A 0.0 . . . . ?
C50A N6A C49A C16B -168.0(12) . . . . ?
C50A N6A C49A C48A 0.0 . . . . ?
C50A C46A C45A C44A 0.0 . . . . ?
C50A C42A C43A C44A 0.0 . . . . ?
C42A N6B C15B O8B -1(4) . . . . ?
C42A N6B C15B C40A -179.3(16) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C45A C46A C50A N6A 180.0 . . . . ?
C45A C46A C50A C42A 0.0 . . . . ?
O3C C88C C87C C91C 177.5(11) . . . . ?
O3C C88C C87C C86C -2.5(11) . . . . ?
N7C C58C C57C C56C 0.0 . . . . ?
N7C C58C C17D N8D -11(2) . . . . ?
N7C C58C C17D O10D 159.7(16) . . . . ?
N7C C59C C51C C52C 180.0 . . . . ?
N7C C59C C51C N7D -3.4(9) . . . . ?
C58C N7C C59C C55C 0.0 . . . . ?
C58C N7C C59C C51C 180.0 . . . . ?
C58C C57C C56C C55C 0.0 . . . . ?
C58C C57C C56C O1I_20 177.7(10) . . . . ?
C58C C17D N8D C60C 176.3(16) . . . . ?
C57C C58C C17D N8D 162.1(14) . . . . ?
C57C C58C C17D O10D -27(3) . . . . ?
C57C C56C C55C C59C 0.0 . . . . ?
C57C C56C C55C C54C 180.0 . . . . ?
C57C C56C O1I_20 C1I_20 7.2(19) . . . . ?
C56C C55C C59C N7C 0.0 . . . . ?
C56C C55C C59C C51C 180.0 . . . . ?
C56C C55C C54C C53C 180.0 . . . . ?
C56C O1I_20 C1I_20 C2I_20 -171.2(15) . . . . ?
C55C C56C O1I_20 C1I_20 -175.1(14) . . . . ?
C55C C59C C51C C52C 0.0 . . . . ?
C55C C59C C51C N7D 176.6(9) . . . . ?
C59C N7C C58C C57C 0.0 . . . . ?
C59C N7C C58C C17D 174.0(13) . . . . ?
C59C C55C C54C C53C 0.0 . . . . ?
C59C C51C C52C C53C 0.0 . . . . ?
C59C C51C N7D C16D 173.6(14) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C51C N7D C16D C49C -179.9(12) . . . . ?
C51C N7D C16D O9D 8(3) . . . . ?
C52C C51C N7D C16D -10.0(19) . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C54C C55C C59C N7C 180.0 . . . . ?
C54C C55C C59C C51C 0.0 . . . . ?
N13A C109 C108 C107 0.0 . . . . ?
N13A C109 C23B O16B -179.1(14) . . . . ?
N13A C109 C23B O17B -12(3) . . . . ?
N13A C110 C102 C103 180.0 . . . . ?
N13A C110 C102 N13B 12.8(6) . . . . ?
C109 N13A C110 C106 0.0 . . . . ?
C109 N13A C110 C102 180.0 . . . . ?
C109 C108 C107 C106 0.0 . . . . ?
C109 C108 C107 O1I_23 179.3(14) . . . . ?
C109 C23B O17B C24B -179(2) . . . . ?
C108 C109 C23B O16B 9(3) . . . . ?
C108 C109 C23B O17B 176.1(15) . . . . ?
C108 C107 C106 C110 0.0 . . . . ?
C108 C107 C106 C105 180.0 . . . . ?
C108 C107 O1I_23 C1I_23 19(4) . . . . ?
C107 C106 C110 N13A 0.0 . . . . ?
C107 C106 C110 C102 180.0 . . . . ?
C107 C106 C105 C104 180.0 . . . . ?
C107 O1I_23 C1I_23 C2I_23 165(3) . . . . ?
C106 C107 O1I_23 C1I_23 -161(3) . . . . ?
C106 C110 C102 C103 0.0 . . . . ?
C106 C110 C102 N13B -167.2(6) . . . . ?
C110 N13A C109 C108 0.0 . . . . ?
C110 N13A C109 C23B -172.9(13) . . . . ?
C110 C106 C105 C104 0.0 . . . . ?
C110 C102 C103 C104 0.0 . . . . ?
C110 C102 N13B C22B -174.7(6) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C102 N13B C22B 18.5(6) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C105 C106 C110 N13A 180.0 . . . . ?
C105 C106 C110 C102 0.0 . . . . ?
N10A C82A C81A C80A 0.0 . . . . ?
N10A C82A C20B O13B -167.6(19) . . . . ?
N10A C82A C20B N11B 16(2) . . . . ?
N10A C83A C75A N10B 12.6(12) . . . . ?
N10A C83A C75A C76A 180.0 . . . . ?
C82A N10A C83A C79A 0.0 . . . . ?
C82A N10A C83A C75A 180.0 . . . . ?
C82A C81A C80A C79A 0.0 . . . . ?
C82A C81A C80A O1I_25 -176.5(18) . . . . ?
C81A C82A C20B O13B 16(3) . . . . ?
C81A C82A C20B N11B -161.0(12) . . . . ?
C81A C80A C79A C83A 0.0 . . . . ?
C81A C80A C79A C78A 180.0 . . . . ?
C81A C80A O1I_25 C1I_25 11(4) . . . . ?
C80A C79A C83A N10A 0.0 . . . . ?
C80A C79A C83A C75A 180.0 . . . . ?
C80A C79A C78A C77A 180.0 . . . . ?
C79A C80A O1I_25 C1I_25 -166(2) . . . . ?
C79A C83A C75A N10B -167.4(12) . . . . ?
C79A C83A C75A C76A 0.0 . . . . ?
C83A N10A C82A C81A 0.0 . . . . ?
C83A N10A C82A C20B -176.9(13) . . . . ?
C83A C79A C78A C77A 0.0 . . . . ?
C83A C75A C76A C77A 0.0 . . . . ?
C75A N10B C19B O12B 1(4) . . . . ?
C75A N10B C19B C73A 177.0(14) . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C79A 0.0 . . . . ?
C78A C79A C83A N10A 180.0 . . . . ?
C78A C79A C83A C75A 0.0 . . . . ?
N10C C81C C80C C79C 0.0 . . . . ?
N10C C81C C20D N11D -16(2) . . . . ?
N10C C81C C20D O13D 167.3(15) . . . . ?
N10C C82C C74C C75C 180.0 . . . . ?
N10C C82C C74C N10D -3.4(11) . . . . ?
C81C N10C C82C C78C 0.0 . . . . ?
C81C N10C C82C C74C 180.0 . . . . ?
C81C C80C C79C C78C 0.0 . . . . ?
C81C C80C C79C O1I_18 -175.9(12) . . . . ?
C80C C81C C20D N11D 152.5(17) . . . . ?
C80C C81C C20D O13D -24(2) . . . . ?
C80C C79C C78C C82C 0.0 . . . . ?
C80C C79C C78C C77C 180.0 . . . . ?
C80C C79C O1I_18 C1I_18 -26(2) . . . . ?
C79C C78C C82C N10C 0.0 . . . . ?
C79C C78C C82C C74C 180.0 . . . . ?
C79C C78C C77C C76C 180.0 . . . . ?
C79C O1I_18 C1I_18 C2I_18 -165.4(19) . . . . ?
C78C C79C O1I_18 C1I_18 157.9(18) . . . . ?
C78C C82C C74C C75C 0.0 . . . . ?
C78C C82C C74C N10D 176.6(11) . . . . ?
C82C N10C C81C C80C 0.0 . . . . ?
C82C N10C C81C C20D 169.6(11) . . . . ?
C82C C78C C77C C76C 0.0 . . . . ?
C82C C74C C75C C76C 0.0 . . . . ?
C82C C74C N10D C19D 179.9(17) . . . . ?
C74C C75C C76C C77C 0.0 . . . . ?
C75C C74C N10D C19D -4(2) . . . . ?
C75C C76C C77C C78C 0.0 . . . . ?
C77C C78C C82C N10C 180.0 . . . . ?
C77C C78C C82C C74C 0.0 . . . . ?
N3C C26C C25C C24C 0.0 . . . . ?
N3C C26C C13D O6D 173.5(16) . . . . ?
N3C C26C C13D N4D -2(2) . . . . ?
N3C C27C C19C C20C 180.0 . . . . ?
N3C C27C C19C N3D -7.8(11) . . . . ?
C26C N3C C27C C23C 0.0 . . . . ?
C26C N3C C27C C19C 180.0 . . . . ?
C26C C25C C24C C23C 0.0 . . . . ?
C26C C25C C24C O1I_22 -178.4(13) . . . . ?
C25C C26C C13D O6D -15(3) . . . . ?
C25C C26C C13D N4D 168.8(14) . . . . ?
C25C C24C C23C C27C 0.0 . . . . ?
C25C C24C C23C C22C 180.0 . . . . ?
C25C C24C O1I_22 C1I_22 9(2) . . . . ?
C24C C23C C27C N3C 0.0 . . . . ?
C24C C23C C27C C19C 180.0 . . . . ?
C24C C23C C22C C21C 180.0 . . . . ?
C24C O1I_22 C1I_22 C2I_22 178.0(17) . . . . ?
C23C C24C O1I_22 C1I_22 -169.2(18) . . . . ?
C23C C27C C19C C20C 0.0 . . . . ?
C23C C27C C19C N3D 172.2(11) . . . . ?
C27C N3C C26C C25C 0.0 . . . . ?
C27C N3C C26C C13D 170.5(15) . . . . ?
C27C C23C C22C C21C 0.0 . . . . ?
C27C C19C C20C C21C 0.0 . . . . ?
C27C C19C N3D C12D 172.1(14) . . . . ?
C19C C20C C21C C22C 0.0 . . . . ?
C19C N3D C12D C17C 176.4(16) . . . . ?
C19C N3D C12D O5D 3(4) . . . . ?
C20C C19C N3D C12D -18(2) . . . . ?
C20C C21C C22C C23C 0.0 . . . . ?
C22C C23C C27C N3C 180.0 . . . . ?
C22C C23C C27C C19C 0.0 . . . . ?
C15B N6B C42A C50A 177(2) . . . . ?
C15B N6B C42A C43A 5(3) . . . . ?
C15B C40A C39A C38A 171.1(12) . . . . ?
N11B C84A C85A C86A 168.8(11) . . . . ?
N13D C22D C99C N12C -4.5(19) . . . . ?
N13D C22D C99C C98C 169.0(11) . . . . ?
N13D C112 C113 C114 -179.5(12) . . . . ?
O15D C22D C99C N12C 170.4(16) . . . . ?
O15D C22D C99C C98C -16(3) . . . . ?
N3D C19C C20C C21C -168.1(17) . . . . ?
N13B C102 C103 C104 166.2(7) . . . . ?
N7A C58A C57A C56A 0.0 . . . . ?
N7A C58A C17B N8B 16(2) . . . . ?
N7A C58A C17B O10B -165.8(16) . . . . ?
N7A C59A C51A C52A 180.0 . . . . ?
N7A C59A C51A N7B 7.2(11) . . . . ?
C58A N7A C59A C55A 0.0 . . . . ?
C58A N7A C59A C51A 180.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C58A C57A C56A O1I_27 -177.2(17) . . . . ?
C57A C58A C17B N8B -160.5(14) . . . . ?
C57A C58A C17B O10B 18(3) . . . . ?
C57A C56A C55A C59A 0.0 . . . . ?
C57A C56A C55A C54A 180.0 . . . . ?
C57A C56A O1I_27 C1I_27 -3(3) . . . . ?
C56A C55A C59A N7A 0.0 . . . . ?
C56A C55A C59A C51A 180.0 . . . . ?
C56A C55A C54A C53A 180.0 . . . . ?
C56A O1I_27 C1I_27 C2I_27 167(3) . . . . ?
C55A C56A O1I_27 C1I_27 180(2) . . . . ?
C55A C59A C51A C52A 0.0 . . . . ?
C55A C59A C51A N7B -172.8(11) . . . . ?
C59A N7A C58A C57A 0.0 . . . . ?
C59A N7A C58A C17B -176.5(13) . . . . ?
C59A C55A C54A C53A 0.0 . . . . ?
C59A C51A C52A C53A 0.0 . . . . ?
C59A C51A N7B C16B -174.1(19) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C51A N7B C16B 14(3) . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C54A C55A C59A N7A 180.0 . . . . ?
C54A C55A C59A C51A 0.0 . . . . ?
C73A C72A C71A C70A 0.0 . . . . ?
C72A C73A N9A C69A 0.0 . . . . ?
C72A C73A C19B N10B 179.8(16) . . . . ?
C72A C73A C19B O12B -4(3) . . . . ?
C72A C71A C70A C69A 0.0 . . . . ?
C71A C70A C69A N9A 0.0 . . . . ?
C71A C70A C69A C200 176.6(12) . . . . ?
C70A C69A N9A C73A 0.0 . . . . ?
C70A C69A C200 N9B -160.1(12) . . . . ?
C69A C200 N9B C18B -178.9(14) . . . . ?
N9A C73A C72A C71A 0.0 . . . . ?
N9A C73A C19B N10B 7(3) . . . . ?
N9A C73A C19B O12B -176.1(17) . . . . ?
N9A C69A C200 N9B 16.5(18) . . . . ?
C21D C90C C89C C88C -173.2(15) . . . . ?
C21D N12D C92C C111 -177.6(18) . . . . ?
C21D N12D C92C C93C -12(2) . . . . ?
N1C C8C C7C C6C 0.0 . . . . ?
N1C C8C C11D N2D -19(3) . . . . ?
N1C C8C C11D O4D 161(3) . . . . ?
N1C C9C C1C C2C 180.0 . . . . ?
N1C C9C C1C N1D 0.0 . . . . ?
C8C N1C C9C C5C 0.0 . . . . ?
C8C N1C C9C C1C 180.0 . . . . ?
C8C C7C C6C C5C 0.0 . . . . ?
C8C C7C C6C O1C -174.2(13) . . . . ?
C7C C8C C11D N2D 154(2) . . . . ?
C7C C8C C11D O4D -25(4) . . . . ?
C7C C6C C5C C9C 0.0 . . . . ?
C7C C6C C5C C4C 180.0 . . . . ?
C6C C5C C9C N1C 0.0 . . . . ?
C6C C5C C9C C1C 180.0 . . . . ?
C6C C5C C4C C3C 180.0 . . . . ?
C5C C9C C1C C2C 0.0 . . . . ?
C5C C9C C1C N1D 180.0 . . . . ?
C9C N1C C8C C7C 0.0 . . . . ?
C9C N1C C8C C11D 174.4(14) . . . . ?
C9C C5C C4C C3C 0.0 . . . . ?
C9C C1C C2C C3C 0.0 . . . . ?
C9C C1C N1D C1D -138.5(8) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C1C N1D C1D C2D 179.99(3) . . . . ?
C2C C1C N1D C1D 41.5(8) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C4C C5C C9C N1C 180.0 . . . . ?
C4C C5C C9C C1C 0.0 . . . . ?
N8A C67A C66A C65A 0.0 . . . . ?
N8A C67A C18B O11B -171.9(13) . . . . ?
N8A C67A C18B N9B 12.1(19) . . . . ?
N8A C68A C60A N8B 9.3(15) . . . . ?
N8A C68A C60A C61A 180.0 . . . . ?
C67A N8A C68A C64A 0.0 . . . . ?
C67A N8A C68A C60A 180.0 . . . . ?
C67A C66A C65A C64A 0.0 . . . . ?
C67A C66A C65A O1I_26 170.7(19) . . . . ?
C67A C18B N9B C200 -177.1(15) . . . . ?
C66A C67A C18B O11B 9(2) . . . . ?
C66A C67A C18B N9B -167.3(12) . . . . ?
C66A C65A C64A C68A 0.0 . . . . ?
C66A C65A C64A C63A 180.0 . . . . ?
C66A C65A O1I_26 C1I_26 13(4) . . . . ?
C65A C64A C68A N8A 0.0 . . . . ?
C65A C64A C68A C60A 180.0 . . . . ?
C65A C64A C63A C62A 180.0 . . . . ?
C65A O1I_26 C1I_26 C2I_26 164(3) . . . . ?
C64A C65A O1I_26 C1I_26 -176(3) . . . . ?
C64A C68A C60A N8B -170.7(15) . . . . ?
C64A C68A C60A C61A 0.0 . . . . ?
C68A N8A C67A C66A 0.0 . . . . ?
C68A N8A C67A C18B -179.5(11) . . . . ?
C68A C64A C63A C62A 0.0 . . . . ?
C68A C60A C61A C62A 0.0 . . . . ?
C60A N8B C17B O10B 6(4) . . . . ?
C60A N8B C17B C58A -176.2(17) . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C63A C64A C68A N8A 180.0 . . . . ?
C63A C64A C68A C60A 0.0 . . . . ?
O2C C47C C46C C50C 176.7(12) . . . . ?
O2C C47C C46C C45C -3.3(12) . . . . ?
N1A C8A C7A C6A 0.0 . . . . ?
N1A C8A C11B O4B -171.0(13) . . . . ?
N1A C8A C11B N2B 17.2(18) . . . . ?
N1A C9A C1A C2A 180.0 . . . . ?
N1A C9A C1A N1B 6.8(11) . . . . ?
C8A N1A C9A C5A 0.0 . . . . ?
C8A N1A C9A C1A 180.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C8A C7A C6A O1A 179.4(12) . . . . ?
C7A C8A C11B O4B 15(2) . . . . ?
C7A C8A C11B N2B -157.1(12) . . . . ?
C7A C6A C5A C9A 0.0 . . . . ?
C7A C6A C5A C4A 180.0 . . . . ?
C6A C5A C9A N1A 0.0 . . . . ?
C6A C5A C9A C1A 180.0 . . . . ?
C6A C5A C4A C3A 180.0 . . . . ?
C5A C9A C1A C2A 0.0 . . . . ?
C5A C9A C1A N1B -173.2(11) . . . . ?
C9A N1A C8A C7A 0.0 . . . . ?
C9A N1A C8A C11B -174.6(11) . . . . ?
C9A C5A C4A C3A 0.0 . . . . ?
C9A C1A C2A C3A 0.0 . . . . ?
C9A C1A N1B C1B 164.6(19) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A N1B C1B O1B 18(4) . . . . ?
C1A N1B C1B C2B -175.7(19) . . . . ?
C2A C1A N1B C1B -8(3) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C5A C9A N1A 180.0 . . . . ?
C4A C5A C9A C1A 0.0 . . . . ?
C198 N9D C18D O11D 2(3) . . . . ?
C198 N9D C18D C67C -171.0(18) . . . . ?
C198 C69C N9C C73C -169.1(13) . . . . ?
N12B C93A C94A C95A 175.7(11) . . . . ?
C23B C109 C108 C107 171.4(15) . . . . ?
N8C C67C C66C C65C 0.0 . . . . ?
N8C C68C C60C C61C 180.0 . . . . ?
N8C C68C C60C N8D -10.1(11) . . . . ?
C67C N8C C68C C64C 0.0 . . . . ?
C67C N8C C68C C60C 180.0 . . . . ?
C67C C66C C65C C64C 0.0 . . . . ?
C67C C66C C65C O1I_19 -178.3(13) . . . . ?
C66C C65C C64C C68C 0.0 . . . . ?
C66C C65C C64C C63C 180.0 . . . . ?
C66C C65C O1I_19 C1I_19 4(3) . . . . ?
C65C C64C C68C N8C 0.0 . . . . ?
C65C C64C C68C C60C 180.0 . . . . ?
C65C C64C C63C C62C 180.0 . . . . ?
C65C O1I_19 C1I_19 C2I_19 -169(2) . . . . ?
C64C C65C O1I_19 C1I_19 -174.4(18) . . . . ?
C64C C68C C60C C61C 0.0 . . . . ?
C64C C68C C60C N8D 169.9(11) . . . . ?
C68C N8C C67C C18D 178.1(12) . . . . ?
C68C N8C C67C C66C 0.0 . . . . ?
C68C C64C C63C C62C 0.0 . . . . ?
C68C C60C C61C C62C 0.0 . . . . ?
C68C C60C N8D C17D 174.4(19) . . . . ?
C60C C61C C62C C63C 0.0 . . . . ?
C61C C60C N8D C17D -17(3) . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C63C C64C C68C N8C 180.0 . . . . ?
C63C C64C C68C C60C 0.0 . . . . ?
N7B C16B C49A N6A 7(2) . . . . ?
N7B C16B C49A C48A -160.2(16) . . . . ?
N7B C51A C52A C53A 171.5(12) . . . . ?
O12D C19D N10D C74C -2(3) . . . . ?
O12D C19D C73C C72C -10(2) . . . . ?
O12D C19D C73C N9C 168.8(13) . . . . ?
C21B C91A C90A C89A 176.7(13) . . . . ?
N2A C17A C16A C15A 0.0 . . . . ?
N2A C17A C12B O5B -160.6(17) . . . . ?
N2A C17A C12B N3B 21(2) . . . . ?
N2A C18A C10A C11A 180.0 . . . . ?
N2A C18A C10A N2B 10.7(9) . . . . ?
C17A N2A C18A C14A 0.0 . . . . ?
C17A N2A C18A C10A 180.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C16A C15A Se1A 179.0(6) . . . . ?
C16A C17A C12B O5B 27(3) . . . . ?
C16A C17A C12B N3B -151.6(13) . . . . ?
C16A C15A C14A C18A 0.0 . . . . ?
C16A C15A C14A C13A 180.0 . . . . ?
C15A C14A C18A N2A 0.0 . . . . ?
C15A C14A C18A C10A 180.0 . . . . ?
C15A C14A C13A C12A 180.0 . . . . ?
C14A C18A C10A C11A 0.0 . . . . ?
C14A C18A C10A N2B -169.3(9) . . . . ?
C18A N2A C17A C16A 0.0 . . . . ?
C18A N2A C17A C12B -173.2(13) . . . . ?
C18A C14A C13A C12A 0.0 . . . . ?
C18A C10A C11A C12A 0.0 . . . . ?
C18A C10A N2B C11B -180.0(15) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C10A N2B C11B O4B 9(4) . . . . ?
C10A N2B C11B C8A 177.4(13) . . . . ?
C11A C10A N2B C11B 12(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C13A C14A C18A N2A 180.0 . . . . ?
C13A C14A C18A C10A 0.0 . . . . ?
N4D C199 C28C C29C 157.7(18) . . . . ?
N4D C199 C28C N4C -23(3) . . . . ?
N2D C10C C11C C12C -179.8(15) . . . . ?
C20B C82A C81A C80A 176.7(13) . . . . ?
O9B C16B C49A N6A -166.5(15) . . . . ?
O9B C16B C49A C48A 26(2) . . . . ?
O9B C16B N7B C51A -3(4) . . . . ?
N7D C51C C52C C53C -176.3(10) . . . . ?
N10D C19D C73C C72C 173.5(12) . . . . ?
N10D C19D C73C N9C -8(2) . . . . ?
N10D C74C C75C C76C -176.5(11) . . . . ?
N5A C40A C39A C38A 0.0 . . . . ?
N5A C41A C33A N5B 12.1(10) . . . . ?
N5A C41A C33A C34A 180.0 . . . . ?
C40A N5A C41A C37A 0.0 . . . . ?
C40A N5A C41A C33A 180.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C40A C39A C38A O1I_28 170.3(18) . . . . ?
C39A C38A C37A C41A 0.0 . . . . ?
C39A C38A C37A C36A 180.0 . . . . ?
C39A C38A O1I_28 C1I_28 -9(4) . . . . ?
C38A C37A C41A N5A 0.0 . . . . ?
C38A C37A C41A C33A 180.0 . . . . ?
C38A C37A C36A C35A 180.0 . . . . ?
C38A O1I_28 C1I_28 C2I_28 -171(3) . . . . ?
C37A C38A O1I_28 C1I_28 161(3) . . . . ?
C37A C41A C33A N5B -167.9(10) . . . . ?
C37A C41A C33A C34A 0.0 . . . . ?
C41A N5A C40A C15B -172.3(10) . . . . ?
C41A N5A C40A C39A 0.0 . . . . ?
C41A C37A C36A C35A 0.0 . . . . ?
C41A C33A C34A C35A 0.0 . . . . ?
C33A N5B C14B O7B -1(3) . . . . ?
C33A N5B C14B C32A 179.4(12) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C36A C37A C41A N5A 180.0 . . . . ?
C36A C37A C41A C33A 0.0 . . . . ?
N2B C10A C11A C12A 167.6(11) . . . . ?
O1A C6A C5A C9A -179.5(11) . . . . ?
O1A C6A C5A C4A 0.5(11) . . . . ?
C20D C81C C80C C79C -167.6(12) . . . . ?
C17D C58C C57C C56C -172.9(15) . . . . ?
N6D C42C C43C C44C -171.7(6) . . . . ?
C12D C17C C16C C15C -176.9(17) . . . . ?
N1D C1C C2C C3C -180.0 . . . . ?
N1D C1D C2D O2D -11.0(10) . . . . ?
N1D C1D C2D C3D 120(3) . . . . ?
N1D C1D C2D C6D -108(2) . . . . ?
C22D N13D C112 C120 169.5(14) . . . . ?
C22D N13D C112 C113 -11(2) . . . . ?
C22D C99C C98C C97C -173.1(13) . . . . ?
C18B C67A C66A C65A 179.4(13) . . . . ?
O1C C6C C5C C9C 171.7(19) . . . . ?
O1C C6C C5C C4C -8.3(19) . . . . ?
C19B N10B C75A C83A -179.2(19) . . . . ?
C19B N10B C75A C76A 15(3) . . . . ?
C19B C73A C72A C71A -172.0(17) . . . . ?
C19B C73A N9A C69A 173.3(14) . . . . ?
C15D C40C C39C C38C -170.4(7) . . . . ?
N13C C119 C118 C117 0.0 . . . . ?
N13C C119 C23D O17D 3(2) . . . . ?
N13C C119 C23D O16D 178.8(16) . . . . ?
N13C C120 C112 N13D -0.4(10) . . . . ?
N13C C120 C112 C113 180.0 . . . . ?
C119 N13C C120 C116 0.0 . . . . ?
C119 N13C C120 C112 180.0 . . . . ?
C119 C118 C117 C116 0.0 . . . . ?
C119 C118 C117 O1I_16 -171.2(12) . . . . ?
C118 C119 C23D O17D 174.1(14) . . . . ?
C118 C119 C23D O16D -10(3) . . . . ?
C118 C117 C116 C120 0.0 . . . . ?
C118 C117 C116 C115 180.0 . . . . ?
C118 C117 O1I_16 C1I_16 0.0(19) . . . . ?
C117 C116 C120 N13C 0.0 . . . . ?
C117 C116 C120 C112 180.0 . . . . ?
C117 C116 C115 C114 180.0 . . . . ?
C117 O1I_16 C1I_16 C2I_16 -173.3(14) . . . . ?
C116 C117 O1I_16 C1I_16 -171.3(12) . . . . ?
C116 C120 C112 N13D 179.6(10) . . . . ?
C116 C120 C112 C113 0.0 . . . . ?
C120 N13C C119 C118 0.0 . . . . ?
C120 N13C C119 C23D 171.6(13) . . . . ?
C120 C116 C115 C114 0.0 . . . . ?
C120 C112 C113 C114 0.0 . . . . ?
C112 N13D C22D O15D -1(3) . . . . ?
C112 N13D C22D C99C 174.1(15) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C115 C116 C120 N13C 180.0 . . . . ?
C115 C116 C120 C112 0.0 . . . . ?
N8D C60C C61C C62C -167.7(13) . . . . ?
C11D C8C C7C C6C -172.9(18) . . . . ?
N3B C19A C20A C21A 176.6(11) . . . . ?
N1B C1A C2A C3A 172.8(12) . . . . ?
N1B C1B C2B C3B 99(3) . . . . ?
N1B C1B C2B C6B -135(2) . . . . ?
N1B C1B C2B O2B 1(3) . . . . ?
C73C C19D N10D C74C 174.9(15) . . . . ?
C73C C72C C71C C70C 0.0 . . . . ?
C72C C73C N9C C69C 0.0 . . . . ?
C72C C71C C70C C69C 0.0 . . . . ?
C71C C70C C69C C198 167.8(15) . . . . ?
C71C C70C C69C N9C 0.0 . . . . ?
C70C C69C N9C C73C 0.0 . . . . ?
N9C C73C C72C C71C 0.0 . . . . ?
C200 C69A N9A C73A -176.5(13) . . . . ?
C32C C31C C30C C29C 0.0 . . . . ?
C32C C14D N5D C33C 178.0(14) . . . . ?
C31C C32C N4C C28C 0.0 . . . . ?
C31C C32C C14D O7D -8(3) . . . . ?
C31C C32C C14D N5D 169.0(16) . . . . ?
C31C C30C C29C C28C 0.0 . . . . ?
C30C C29C C28C C199 178.8(17) . . . . ?
C30C C29C C28C N4C 0.0 . . . . ?
C29C C28C N4C C32C 0.0 . . . . ?
C28C C199 N4D C13D -176(2) . . . . ?
N4C C32C C31C C30C 0.0 . . . . ?
N4C C32C C14D O7D 175.9(15) . . . . ?
N4C C32C C14D N5D -7(3) . . . . ?
C30A C29A C28A N4A 0.0 . . . . ?
C30A C29A C28A C201 -174.6(12) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C29A C28A N4A C32A 0.0 . . . . ?
C29A C28A C201 N4B -162.1(11) . . . . ?
C28A N4A C32A C14B 173.5(12) . . . . ?
C28A N4A C32A C31A 0.0 . . . . ?
N4A C28A C201 N4B 23.5(17) . . . . ?
N4A C32A C31A C30A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C17B N8B C60A C68A -179.8(18) . . . . ?
C17B N8B C60A C61A 10(3) . . . . ?
C17B C58A C57A C56A 176.3(14) . . . . ?
O10D C17D N8D C60C 7(4) . . . . ?
C23D C119 C118 C117 -171.0(14) . . . . ?
C1D C2D O2D C7D -175.0(8) . . . . ?
C1D C2D C6D C5D -174(3) . . . . ?
O1B C1B C2B C3B -94(3) . . . . ?
O1B C1B C2B C6B 32(3) . . . . ?
O1B C1B C2B O2B 168.2(19) . . . . ?
O1D C1D C2D O2D 169.0(10) . . . . ?
O1D C1D C2D C3D -60(3) . . . . ?
O1D C1D C2D C6D 72(2) . . . . ?
C14D C32C C31C C30C -175.7(17) . . . . ?
C14D C32C N4C C28C 175.8(17) . . . . ?
C201 C28A N4A C32A 174.2(13) . . . . ?
C13D C26C C25C C24C -171.7(13) . . . . ?
C1B C2B C3B C9B -54(3) . . . . ?
C1B C2B C3B C8B 83(2) . . . . ?
C1B C2B C3B C4B -167.3(18) . . . . ?
C1B C2B C6B C7B -158(2) . . . . ?
C1B C2B O2B C5B 162(2) . . . . ?
N5D C33C C34C C35C -164.2(13) . . . . ?
Se1C C15C C14C C18C 175.9(8) . . . . ?
Se1C C15C C14C C13C -4.1(8) . . . . ?
N12C C99C C98C C97C 0.0 . . . . ?
N12C C111 C92C N12D -13.2(9) . . . . ?
N12C C111 C92C C93C 180.0 . . . . ?
C99C N12C C111 C96C 0.0 . . . . ?
C99C N12C C111 C92C 180.0 . . . . ?
C99C C98C C97C C96C 0.0 . . . . ?
C99C C98C C97C O1I_17 -174.5(10) . . . . ?
C98C C97C C96C C111 0.0 . . . . ?
C98C C97C C96C C95C 180.0 . . . . ?
C98C C97C O1I_17 C1I_17 -3.5(19) . . . . ?
C97C C96C C111 N12C 0.0 . . . . ?
C97C C96C C111 C92C 180.0 . . . . ?
C97C C96C C95C C94C 180.0 . . . . ?
C97C O1I_17 C1I_17 C2I_17 170.1(16) . . . . ?
C96C C97C O1I_17 C1I_17 -178.0(13) . . . . ?
C96C C111 C92C N12D 166.8(9) . . . . ?
C96C C111 C92C C93C 0.0 . . . . ?
C111 N12C C99C C22D 174.1(11) . . . . ?
C111 N12C C99C C98C 0.0 . . . . ?
C111 C96C C95C C94C 0.0 . . . . ?
C111 C92C C93C C94C 0.0 . . . . ?
C92C N12D C21D C90C -178.6(14) . . . . ?
C92C N12D C21D O14D 6(4) . . . . ?
C92C C93C C94C C95C 0.0 . . . . ?
C93C C94C C95C C96C 0.0 . . . . ?
C95C C96C C111 N12C 180.0 . . . . ?
C95C C96C C111 C92C 0.0 . . . . ?
C16D C49C C48C C47C -179.1(12) . . . . ?
C11B C8A C7A C6A 174.1(12) . . . . ?
C12B C17A C16A C15A 172.1(14) . . . . ?
Se1A C15A C14A C18A -179.0(7) . . . . ?
Se1A C15A C14A C13A 1.0(7) . . . . ?
C2B C3B C4B C7B -54(2) . . . . ?
C2B C3B C4B C5B 49(2) . . . . ?
C2B C3B C4B C10B -172(3) . . . . ?
C2B C6B C7B C4B -5(3) . . . . ?
C2B O2B C5B O3B -167(3) . . . . ?
C2B O2B C5B C4B -23(3) . . . . ?
C3B C2B C6B C7B -31(3) . . . . ?
C3B C2B O2B C5B 53(2) . . . . ?
C9B C3B C4B C7B -172(2) . . . . ?
C9B C3B C4B C5B -70(3) . . . . ?
C9B C3B C4B C10B 69(4) . . . . ?
C6B C2B C3B C9B 169(2) . . . . ?
C6B C2B C3B C8B -53(3) . . . . ?
C6B C2B C3B C4B 56(2) . . . . ?
C6B C2B O2B C5B -56(3) . . . . ?
C6B C7B C4B C3B 39(3) . . . . ?
C6B C7B C4B C5B -63(3) . . . . ?
C6B C7B C4B C10B 172(2) . . . . ?
O2B C2B C3B C9B 53(3) . . . . ?
O2B C2B C3B C8B -169(2) . . . . ?
O2B C2B C3B C4B -59.3(19) . . . . ?
O2B C2B C6B C7B 69(2) . . . . ?
O2B C5B C4B C3B -18(3) . . . . ?
O2B C5B C4B C7B 81(3) . . . . ?
O2B C5B C4B C10B -162(3) . . . . ?
O3B C5B C4B C3B 121(4) . . . . ?
O3B C5B C4B C7B -140(4) . . . . ?
O3B C5B C4B C10B -23(5) . . . . ?
C8B C3B C4B C7B 53(3) . . . . ?
C8B C3B C4B C5B 156(2) . . . . ?
C8B C3B C4B C10B -65(3) . . . . ?
C24D O17D C23D O16D 8(4) . . . . ?
C24D O17D C23D C119 -177.1(17) . . . . ?
C4D C5D C6D C2D -16(4) . . . . ?
C5D C4D C7D O2D 72.5(14) . . . . ?
C5D C4D C7D O3D -107.5(14) . . . . ?
C5D C4D C3D C2D -58.0(19) . . . . ?
O2D C2D C3D C4D -46.7(17) . . . . ?
O2D C2D C6D C5D 76(3) . . . . ?
C7D C4D C5D C6D -63(3) . . . . ?
C7D C4D C3D C2D 53(2) . . . . ?
C3D C2D O2D C7D 32.4(12) . . . . ?
C3D C2D C6D C5D -21(3) . . . . ?
C3D C4D C5D C6D 47(3) . . . . ?
C3D C4D C7D O2D -33.5(12) . . . . ?
C3D C4D C7D O3D 146.5(12) . . . . ?
C6D C2D O2D C7D -72.4(9) . . . . ?
C6D C2D C3D C4D 48(2) . . . . ?
O1I_16 C117 C116 C120 171.5(12) . . . . ?
O1I_16 C117 C116 C115 -8.5(12) . . . . ?
O1I_16 C1I_16 C2I_16 C3I_16 49(3) . . . . ?
O1I_16 C1I_16 C2I_16 C4I_16 -85(2) . . . . ?
O1I_17 C97C C96C C111 174.5(10) . . . . ?
O1I_17 C97C C96C C95C -5.5(10) . . . . ?
O1I_17 C1I_17 C2I_17 C3I_17 -179(2) . . . . ?
O1I_17 C1I_17 C2I_17 C4I_17 -42(3) . . . . ?
O1I_18 C79C C78C C82C 176.1(11) . . . . ?
O1I_18 C79C C78C C77C -3.9(11) . . . . ?
O1I_18 C1I_18 C2I_18 C3I_18 78(3) . . . . ?
O1I_18 C1I_18 C2I_18 C4I_18 -164(2) . . . . ?
O1I_19 C65C C64C C68C 178.3(13) . . . . ?
O1I_19 C65C C64C C63C -1.7(13) . . . . ?
O1I_19 C1I_19 C2I_19 C3I_19 36(4) . . . . ?
O1I_19 C1I_19 C2I_19 C4I_19 -79(3) . . . . ?
O1I_20 C56C C55C C59C -177.7(10) . . . . ?
O1I_20 C56C C55C C54C 2.3(10) . . . . ?
O1I_20 C1I_20 C2I_20 C3I_20 59(3) . . . . ?
O1I_20 C1I_20 C2I_20 C4I_20 -176.6(19) . . . . ?
O1I_21 C38C C37C C41C 176.8(14) . . . . ?
O1I_21 C38C C37C C36C -3.2(14) . . . . ?
O1I_21 C1I_21 C2I_21 C3I_21 -117(3) . . . . ?
O1I_22 C24C C23C C27C 178.5(12) . . . . ?
O1I_22 C24C C23C C22C -1.5(12) . . . . ?
O1I_22 C1I_22 C2I_22 C3I_22 -111(3) . . . . ?
O1I_22 C1I_22 C2I_22 C4I_22 82(6) . . . . ?
O1I_23 C107 C106 C110 -179.2(15) . . . . ?
O1I_23 C107 C106 C105 0.8(15) . . . . ?
O1I_23 C1I_23 C2I_23 C3I_23 63(4) . . . . ?
O1I_23 C1I_23 C2I_23 C4I_23 -45(4) . . . . ?
O1I_24 C98A C97A C101 -173.0(12) . . . . ?
O1I_24 C98A C97A C96A 7.0(12) . . . . ?
O1I_24 C1I_24 C2I_24 C3I_24 76(3) . . . . ?
O1I_24 C1I_24 C2I_24 C4I_24 -173(2) . . . . ?
O1I_25 C80A C79A C83A 176.4(19) . . . . ?
O1I_25 C80A C79A C78A -3.6(19) . . . . ?
O1I_26 C65A C64A C68A -170(2) . . . . ?
O1I_26 C65A C64A C63A 10(2) . . . . ?
O1I_26 C1I_26 C2I_26 C3I_26 159(3) . . . . ?
O1I_27 C56A C55A C59A 176.9(18) . . . . ?
O1I_27 C56A C55A C54A -3.1(18) . . . . ?
O1I_27 C1I_27 C2I_27 C3I_27 -175(3) . . . . ?
O1I_27 C1I_27 C2I_27 C4I_27 38(5) . . . . ?
O1I_28 C38A C37A C41A -169.8(19) . . . . ?
O1I_28 C38A C37A C36A 10.2(19) . . . . ?
O1I_28 C1I_28 C2I_28 C3I_28 -74(5) . . . . ?
O1I_29 C24A C23A C27A -177.5(13) . . . . ?
O1I_29 C24A C23A C22A 2.5(13) . . . . ?
O1I_29 C1I_29 C2I_29 C3I_29 72(4) . . . . ?
O1I_29 C1I_29 C2I_29 C4I_29 -53(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.086 0.003 -0.509 5833.0 1300.8 ?
2 0.422 0.909 0.194 26.2 0.0 ?
3 0.433 0.134 0.164 17.6 0.0 ?
4 0.567 0.134 0.836 17.6 0.0 ?
5 0.578 0.909 0.806 26.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_chemical_properties_physical    Air-sensitive
